(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane

C53H88S — CID 139514603

IUPAC(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane
SMILESC/C=C(C)\C(SCCC(C)CC)=C(CC)\C(C)=C1/CCCC/C1=C(CCC)\C(CC)=C(C)\C(CCCCCC)=C(CC)\C(C)=C(C(\C)=C/CCC)/C1CC1
InChIInChI=1S/C53H88S/c1-15-23-25-26-31-48(46(21-7)43(14)52(44-34-35-44)40(11)30-24-16-2)41(12)45(20-6)50(29-17-3)51-33-28-27-32-49(51)42(13)47(22-8)53(39(10)19-5)54-37-36-38(9)18-4/h19,30,38,44H,15-18,20-29,31-37H2,1-14H3/b39-19-,40-30-,45-41+,48-46+,49-42+,51-50+,52-43-,53-47-
InChIKeyQOFNXOSIMUUKNX-YLJQBXAGSA-N
MW757.35 g/mol
LogP18.65
Rot. Bonds24

About (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane

(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane (PubChem CID 139514603) has the molecular formula C53H88S and a molecular weight of 757.35 g/mol. Its IUPAC name is (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane.

Molecular Properties

Compound Name(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane
PubChem CID139514603
Molecular FormulaC53H88S
Molecular Weight757.35 g/mol
Exact Mass756.66
IUPAC Name(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane
SMILESC/C=C(C)\C(SCCC(C)CC)=C(CC)\C(C)=C1/CCCC/C1=C(CCC)\C(CC)=C(C)\C(CCCCCC)=C(CC)\C(C)=C(C(\C)=C/CCC)/C1CC1
InChIInChI=1S/C53H88S/c1-15-23-25-26-31-48(46(21-7)43(14)52(44-34-35-44)40(11)30-24-16-2)41(12)45(20-6)50(29-17-3)51-33-28-27-32-49(51)42(13)47(22-8)53(39(10)19-5)54-37-36-38(9)18-4/h19,30,38,44H,15-18,20-29,31-37H2,1-14H3/b39-19-,40-30-,45-41+,48-46+,49-42+,51-50+,52-43-,53-47-
InChIKeyQOFNXOSIMUUKNX-YLJQBXAGSA-N
XLogP18.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.35
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane?
The IUPAC name of (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane (CID 139514603) is (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane.
What is the SMILES notation for (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane?
The canonical SMILES for (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane is C/C=C(C)\C(SCCC(C)CC)=C(CC)\C(C)=C1/CCCC/C1=C(CCC)\C(CC)=C(C)\C(CCCCCC)=C(CC)\C(C)=C(C(\C)=C/CCC)/C1CC1.
What is the InChIKey of (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane?
The InChIKey is QOFNXOSIMUUKNX-YLJQBXAGSA-N. The full InChI is InChI=1S/C53H88S/c1-15-23-25-26-31-48(46(21-7)43(14)52(44-34-35-44)40(11)30-24-16-2)41(12)45(20-6)50(29-17-3)51-33-28-27-32-49(51)42(13)47(22-8)53(39(10)19-5)54-37-36-38(9)18-4/h19,30,38,44H,15-18,20-29,31-37H2,1-14H3/b39-19-,40-30-,45-41+,48-46+,49-42+,51-50+,52-43-,53-47-.
What are the key properties of (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane?
(1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane has a molecular weight of 757.35 g/mol, XLogP of 18.65, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2E)-1-[(5E,7E,9E,11Z)-10-cyclopropyl-5,8-diethyl-7-hexyl-6,9,11-trimethylpentadeca-5,7,9,11-tetraen-4-ylidene]-2-[(3Z,5Z)-3-ethyl-5-methyl-4-(3-methylpentylsulfanyl)hepta-3,5-dien-2-ylidene]cyclohexane is sourced from PubChem (CID 139514603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).