(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

C22H36O2 — CID 143830084

IUPAC(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
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C(CCC)C(C)(CC)CC(O)C21
InChIInChI=1S/C22H36O2/c1-6-9-18-17-11-10-16(12-14-23)22(5,13-7-2)20(17)19(24)15-21(18,4)8-3/h7,12-14,17-20,24H,6,8-11,15H2,1-5H3/b13-7-,16-12-
InChIKeyDNMXYERHBVDMMA-XNGWWFECSA-N
MW332.53 g/mol
LogP5.32
Rot. Bonds5

About (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

(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 (PubChem CID 143830084) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143830084
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(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
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C(CCC)C(C)(CC)CC(O)C21
InChIInChI=1S/C22H36O2/c1-6-9-18-17-11-10-16(12-14-23)22(5,13-7-2)20(17)19(24)15-21(18,4)8-3/h7,12-14,17-20,24H,6,8-11,15H2,1-5H3/b13-7-,16-12-
InChIKeyDNMXYERHBVDMMA-XNGWWFECSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.32
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-[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
(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
7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143829999
(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-[(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
(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
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
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
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
1,2-dimethyl-4-propylbicyclo[1.1.1]pentane
CID 91437599
(2Z)-2-(3a,6-dimethyl-5'-oxo-6-propylspiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]-7-ylidene)acetaldehyde
CID 142980424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C1(C)/C(=C\C=O)CCC2C(CCC)C(C)(CC)CC(O)C21.
What is the InChIKey of (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?
The InChIKey is DNMXYERHBVDMMA-XNGWWFECSA-N. The full InChI is InChI=1S/C22H36O2/c1-6-9-18-17-11-10-16(12-14-23)22(5,13-7-2)20(17)19(24)15-21(18,4)8-3/h7,12-14,17-20,24H,6,8-11,15H2,1-5H3/b13-7-,16-12-.
What are the key properties of (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?
(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 has a molecular weight of 332.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143830084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).