(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene

C30H50 — CID 162938045

IUPAC(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene
SMILESC=C[C@@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C
InChIInChI=1S/C30H50/c1-10-25(6)16-12-20-30(9,21-13-17-26(7)15-11-14-23(2)3)29-22-27(8)18-19-28(29)24(4)5/h10,14,17,22,25,28-29H,1,4,11-13,15-16,18-21H2,2-3,5-9H3/b26-17+/t25-,28-,29+,30+/m1/s1
InChIKeyZJVXDMICLAHVAH-CXWIVXEJSA-N
MW410.73 g/mol
LogP10.01
Rot. Bonds13

About (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene

(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene (PubChem CID 162938045) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene.

Molecular Properties

Compound Name(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene
PubChem CID162938045
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene
SMILESC=C[C@@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C
InChIInChI=1S/C30H50/c1-10-25(6)16-12-20-30(9,21-13-17-26(7)15-11-14-23(2)3)29-22-27(8)18-19-28(29)24(4)5/h10,14,17,22,25,28-29H,1,4,11-13,15-16,18-21H2,2-3,5-9H3/b26-17+/t25-,28-,29+,30+/m1/s1
InChIKeyZJVXDMICLAHVAH-CXWIVXEJSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
3-Carene
CID 26049
(+)-3-Carene
CID 443156
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-methyl-1-(1-methylethyl)-
CID 10369
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
alpha-Camphorene
CID 101750
(+)-Taxadiene
CID 443484

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene?
The IUPAC name of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene (CID 162938045) is (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene.
What is the SMILES notation for (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene?
The canonical SMILES for (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene is C=C[C@@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C.
What is the InChIKey of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene?
The InChIKey is ZJVXDMICLAHVAH-CXWIVXEJSA-N. The full InChI is InChI=1S/C30H50/c1-10-25(6)16-12-20-30(9,21-13-17-26(7)15-11-14-23(2)3)29-22-27(8)18-19-28(29)24(4)5/h10,14,17,22,25,28-29H,1,4,11-13,15-16,18-21H2,2-3,5-9H3/b26-17+/t25-,28-,29+,30+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene?
(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene has a molecular weight of 410.73 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene is sourced from PubChem (CID 162938045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).