1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane

C25H36S — CID 134293651

IUPAC1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane
SMILESC#CC1(/C(C=C(C)C)=C/CSC(=C)/C=C(\C=C/C)C(C)C)CCCCC1
InChIInChI=1S/C25H36S/c1-8-13-23(21(5)6)19-22(7)26-17-14-24(18-20(3)4)25(9-2)15-11-10-12-16-25/h2,8,13-14,18-19,21H,7,10-12,15-17H2,1,3-6H3/b13-8-,23-19+,24-14+
InChIKeyQNSHYKBZVDSDDW-VQPTVJRDSA-N
MW368.63 g/mol
LogP7.87
Rot. Bonds8

About 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane

1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane (PubChem CID 134293651) has the molecular formula C25H36S and a molecular weight of 368.63 g/mol. Its IUPAC name is 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane.

Molecular Properties

Compound Name1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane
PubChem CID134293651
Molecular FormulaC25H36S
Molecular Weight368.63 g/mol
Exact Mass368.25
IUPAC Name1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane
SMILESC#CC1(/C(C=C(C)C)=C/CSC(=C)/C=C(\C=C/C)C(C)C)CCCCC1
InChIInChI=1S/C25H36S/c1-8-13-23(21(5)6)19-22(7)26-17-14-24(18-20(3)4)25(9-2)15-11-10-12-16-25/h2,8,13-14,18-19,21H,7,10-12,15-17H2,1,3-6H3/b13-8-,23-19+,24-14+
InChIKeyQNSHYKBZVDSDDW-VQPTVJRDSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane?
The IUPAC name of 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane (CID 134293651) is 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane.
What is the SMILES notation for 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane?
The canonical SMILES for 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane is C#CC1(/C(C=C(C)C)=C/CSC(=C)/C=C(\C=C/C)C(C)C)CCCCC1.
What is the InChIKey of 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane?
The InChIKey is QNSHYKBZVDSDDW-VQPTVJRDSA-N. The full InChI is InChI=1S/C25H36S/c1-8-13-23(21(5)6)19-22(7)26-17-14-24(18-20(3)4)25(9-2)15-11-10-12-16-25/h2,8,13-14,18-19,21H,7,10-12,15-17H2,1,3-6H3/b13-8-,23-19+,24-14+.
What are the key properties of 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane?
1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane has a molecular weight of 368.63 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane is sourced from PubChem (CID 134293651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).