(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol

C34H58OS — CID 145385671

IUPAC(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol
SMILESC=C/C=C(CCCCCCS)\C(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)OCC(=C)C
InChIInChI=1S/C34H58OS/c1-5-7-10-14-29-16-21-31(22-17-29)32-23-18-30(19-24-32)20-25-34(35-27-28(3)4)33(13-6-2)15-11-8-9-12-26-36/h6,13,25,29-32,36H,2-3,5,7-12,14-24,26-27H2,1,4H3/b33-13-,34-25+
InChIKeyOWLLDIOYFNCIBS-OKLJVSMDSA-N
MW514.90 g/mol
LogP11.04
Rot. Bonds18

About (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol

(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol (PubChem CID 145385671) has the molecular formula C34H58OS and a molecular weight of 514.90 g/mol. Its IUPAC name is (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol.

Molecular Properties

Compound Name(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol
PubChem CID145385671
Molecular FormulaC34H58OS
Molecular Weight514.90 g/mol
Exact Mass514.42
IUPAC Name(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol
SMILESC=C/C=C(CCCCCCS)\C(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)OCC(=C)C
InChIInChI=1S/C34H58OS/c1-5-7-10-14-29-16-21-31(22-17-29)32-23-18-30(19-24-32)20-25-34(35-27-28(3)4)33(13-6-2)15-11-8-9-12-26-36/h6,13,25,29-32,36H,2-3,5,7-12,14-24,26-27H2,1,4H3/b33-13-,34-25+
InChIKeyOWLLDIOYFNCIBS-OKLJVSMDSA-N
XLogP11.04
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol?
The IUPAC name of (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol (CID 145385671) is (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol.
What is the SMILES notation for (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol?
The canonical SMILES for (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol is C=C/C=C(CCCCCCS)\C(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)OCC(=C)C.
What is the InChIKey of (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol?
The InChIKey is OWLLDIOYFNCIBS-OKLJVSMDSA-N. The full InChI is InChI=1S/C34H58OS/c1-5-7-10-14-29-16-21-31(22-17-29)32-23-18-30(19-24-32)20-25-34(35-27-28(3)4)33(13-6-2)15-11-8-9-12-26-36/h6,13,25,29-32,36H,2-3,5,7-12,14-24,26-27H2,1,4H3/b33-13-,34-25+.
What are the key properties of (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol?
(7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol has a molecular weight of 514.90 g/mol, XLogP of 11.04, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(E)-1-(2-methylprop-2-enoxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-1-enyl]deca-7,9-diene-1-thiol is sourced from PubChem (CID 145385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).