buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol

C24H38OS — CID 144503355

IUPACbuta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol
SMILESC=CC(/C=C(/C)C1CCC(C)(C=O)C1(C)C)=C\C=C/C.C=CC=C.CS
InChIInChI=1S/C19H28O.C4H6.CH4S/c1-7-9-10-16(8-2)13-15(3)17-11-12-19(6,14-20)18(17,4)5;1-3-4-2;1-2/h7-10,13-14,17H,2,11-12H2,1,3-6H3;3-4H,1-2H2;2H,1H3/b9-7-,15-13-,16-10+;;
InChIKeyJPBKOMBZVAQQOU-ZZKRPZILSA-N
MW374.63 g/mol
LogP7.17
Rot. Bonds6

About buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol

buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol (PubChem CID 144503355) has the molecular formula C24H38OS and a molecular weight of 374.63 g/mol. Its IUPAC name is buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol.

Molecular Properties

Compound Namebuta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol
PubChem CID144503355
Molecular FormulaC24H38OS
Molecular Weight374.63 g/mol
Exact Mass374.26
IUPAC Namebuta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol
SMILESC=CC(/C=C(/C)C1CCC(C)(C=O)C1(C)C)=C\C=C/C.C=CC=C.CS
InChIInChI=1S/C19H28O.C4H6.CH4S/c1-7-9-10-16(8-2)13-15(3)17-11-12-19(6,14-20)18(17,4)5;1-3-4-2;1-2/h7-10,13-14,17H,2,11-12H2,1,3-6H3;3-4H,1-2H2;2H,1H3/b9-7-,15-13-,16-10+;;
InChIKeyJPBKOMBZVAQQOU-ZZKRPZILSA-N
XLogP7.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
CID 101452750
trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
CID 101738277
(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde
CID 166445977
(7R)-3,10,13,17,17-pentamethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7-carbaldehyde
CID 60003074
3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal
CID 88907460
butane;(2E,4Z)-3-[(1-cyclobutylcyclopentyl)methyl]-2-ethylhexa-2,4-dienal;methanethiol
CID 141784678
2,5-Dimethyl-2-(2,2,3-trimethylcyclopentyl)hex-4-enal
CID 141846296
acetaldehyde;3-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
CID 141934599
6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal
CID 144639029
(Z)-7-(2-ethyl-4-methylcyclopentyl)hept-5-enal;2-pentylcyclohexa-1,3-diene;prop-1-ene
CID 145281350
2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane
CID 155743249
(1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-lambda4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
CID 167062629

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol?
The IUPAC name of buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol (CID 144503355) is buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol.
What is the SMILES notation for buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol?
The canonical SMILES for buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol is C=CC(/C=C(/C)C1CCC(C)(C=O)C1(C)C)=C\C=C/C.C=CC=C.CS.
What is the InChIKey of buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol?
The InChIKey is JPBKOMBZVAQQOU-ZZKRPZILSA-N. The full InChI is InChI=1S/C19H28O.C4H6.CH4S/c1-7-9-10-16(8-2)13-15(3)17-11-12-19(6,14-20)18(17,4)5;1-3-4-2;1-2/h7-10,13-14,17H,2,11-12H2,1,3-6H3;3-4H,1-2H2;2H,1H3/b9-7-,15-13-,16-10+;;.
What are the key properties of buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol?
buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol has a molecular weight of 374.63 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;3-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-2-yl]-1,2,2-trimethylcyclopentane-1-carbaldehyde;methanethiol is sourced from PubChem (CID 144503355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).