1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol

C17H30OS — CID 143267601

IUPAC1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
SMILESC=C/C=C\C(=C/C)CSCCCC(O)CCC(C)C
InChIInChI=1S/C17H30OS/c1-5-7-9-16(6-2)14-19-13-8-10-17(18)12-11-15(3)4/h5-7,9,15,17-18H,1,8,10-14H2,2-4H3/b9-7-,16-6+
InChIKeyCKDWCUAKHWKAMT-PVOSDGBVSA-N
MW282.49 g/mol
LogP4.99
Rot. Bonds11

About 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol

1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol (PubChem CID 143267601) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol.

Molecular Properties

Compound Name1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
PubChem CID143267601
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
SMILESC=C/C=C\C(=C/C)CSCCCC(O)CCC(C)C
InChIInChI=1S/C17H30OS/c1-5-7-9-16(6-2)14-19-13-8-10-17(18)12-11-15(3)4/h5-7,9,15,17-18H,1,8,10-14H2,2-4H3/b9-7-,16-6+
InChIKeyCKDWCUAKHWKAMT-PVOSDGBVSA-N
XLogP4.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-Cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
CID 59999978
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163590
1-(5,6-Dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163659
2-Butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
CID 118052442
ethene;1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
CID 143267709
1-(5,5-Dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen
CID 143703536
4-Cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol
CID 173332841
9-[2-(2-Hydroxyhexylsulfanyl)ethyl]-3-pentyltetradec-6-en-1-ol
CID 176195130
1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
CID 143267710
1-(5,5-Dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol
CID 143703537
2-(Cyclopent-3-en-1-yl)-1-(2-methylthiolan-2-yl)ethan-1-ol
CID 164652641

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol?
The IUPAC name of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol (CID 143267601) is 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol.
What is the SMILES notation for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol?
The canonical SMILES for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol is C=C/C=C\C(=C/C)CSCCCC(O)CCC(C)C.
What is the InChIKey of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol?
The InChIKey is CKDWCUAKHWKAMT-PVOSDGBVSA-N. The full InChI is InChI=1S/C17H30OS/c1-5-7-9-16(6-2)14-19-13-8-10-17(18)12-11-15(3)4/h5-7,9,15,17-18H,1,8,10-14H2,2-4H3/b9-7-,16-6+.
What are the key properties of 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol?
1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol has a molecular weight of 282.49 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol is sourced from PubChem (CID 143267601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).