(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

C24H36O2 — CID 142854517

IUPAC(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C=CCC)CCC21
InChIInChI=1S/C24H36O2/c1-5-7-8-17-10-12-20-19-11-9-18(13-15-25)23(3,14-6-2)22(19)21(26)16-24(17,20)4/h6-8,13-15,17,19-22,26H,5,9-12,16H2,1-4H3/b8-7?,14-6-,18-13-
InChIKeyUMZITVDEIBDFTN-UHLNUZTOSA-N
MW356.55 g/mol
LogP5.48
Rot. Bonds4

About (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (PubChem CID 142854517) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
PubChem CID142854517
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C=CCC)CCC21
InChIInChI=1S/C24H36O2/c1-5-7-8-17-10-12-20-19-11-9-18(13-15-25)23(3,14-6-2)22(19)21(26)16-24(17,20)4/h6-8,13-15,17,19-22,26H,5,9-12,16H2,1-4H3/b8-7?,14-6-,18-13-
InChIKeyUMZITVDEIBDFTN-UHLNUZTOSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[6-ethyl-8-hydroxy-1,6-dimethyl-1-[(Z)-prop-1-enyl]-5-propyl-4,4a,5,7,8,8a-hexahydro-3H-naphthalen-2-ylidene]acetaldehyde
CID 143830084
(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
CID 143830263
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
CID 142968243
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
CID 142985288
(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142077757
9H-fluoren-9-ylmethyl N-[4-[hydroxy-[hydroxy-[2-[(7Z)-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethoxy]phosphoryl]oxyphosphanyl]oxyphenyl]carbamate
CID 145293071
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
CID 142985287
(2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 143830362
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
fluoromethane;2-[(6Z)-5-methyl-6-(2-oxoethylidene)-5-[(Z)-prop-1-enyl]-14-tetracyclo[8.5.0.01,13.04,9]pentadec-14-enyl]acetonitrile
CID 162688008
(2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 170738526
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (CID 142854517) is (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is C/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C=CCC)CCC21.
What is the InChIKey of (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?
The InChIKey is UMZITVDEIBDFTN-UHLNUZTOSA-N. The full InChI is InChI=1S/C24H36O2/c1-5-7-8-17-10-12-20-19-11-9-18(13-15-25)23(3,14-6-2)22(19)21(26)16-24(17,20)4/h6-8,13-15,17,19-22,26H,5,9-12,16H2,1-4H3/b8-7?,14-6-,18-13-.
What are the key properties of (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?
(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde has a molecular weight of 356.55 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is sourced from PubChem (CID 142854517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).