[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene

C31H34O — CID 11683247

IUPAC[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene
SMILESC/C(=C\CCc1ccccc1)[C@@H](C(C)C)[C@@H](C#Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H34O/c1-25(2)31(26(3)14-13-21-27-15-7-4-8-16-27)30(23-22-28-17-9-5-10-18-28)32-24-29-19-11-6-12-20-29/h4-12,14-20,25,30-31H,13,21,24H2,1-3H3/b26-14+/t30-,31-/m1/s1
InChIKeyMDRFSXNATSRMTD-ZFVJVRHASA-N
MW422.61 g/mol
LogP7.47
Rot. Bonds9

About [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene

[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene (PubChem CID 11683247) has the molecular formula C31H34O and a molecular weight of 422.61 g/mol. Its IUPAC name is [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene
PubChem CID11683247
Molecular FormulaC31H34O
Molecular Weight422.61 g/mol
Exact Mass422.26
IUPAC Name[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene
SMILESC/C(=C\CCc1ccccc1)[C@@H](C(C)C)[C@@H](C#Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H34O/c1-25(2)31(26(3)14-13-21-27-15-7-4-8-16-27)30(23-22-28-17-9-5-10-18-28)32-24-29-19-11-6-12-20-29/h4-12,14-20,25,30-31H,13,21,24H2,1-3H3/b26-14+/t30-,31-/m1/s1
InChIKeyMDRFSXNATSRMTD-ZFVJVRHASA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4,5-dimethylhex-3-enyl]benzene
CID 14959713
(3S)-1,5-diphenylpent-1-yn-3-ol
CID 54756336
[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
CID 135061979
(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
CID 10840201
4-chloropent-3-enylbenzene
CID 71383765
(5,5,5-trifluoro-4-methylpent-3-enyl)benzene
CID 131871830
N-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-N-(4-methyl-1-phenylpent-1-yn-3-yl)hydroxylamine
CID 101462791
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
(E)-4-phenylmethoxypent-3-en-1-amine
CID 166832926
(5,5-diethoxy-4-propan-2-yloxypent-3-enyl)benzene
CID 71383868

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene?
The IUPAC name of [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene (CID 11683247) is [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene.
What is the SMILES notation for [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene?
The canonical SMILES for [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene is C/C(=C\CCc1ccccc1)[C@@H](C(C)C)[C@@H](C#Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene?
The InChIKey is MDRFSXNATSRMTD-ZFVJVRHASA-N. The full InChI is InChI=1S/C31H34O/c1-25(2)31(26(3)14-13-21-27-15-7-4-8-16-27)30(23-22-28-17-9-5-10-18-28)32-24-29-19-11-6-12-20-29/h4-12,14-20,25,30-31H,13,21,24H2,1-3H3/b26-14+/t30-,31-/m1/s1.
What are the key properties of [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene?
[(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene has a molecular weight of 422.61 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4R)-5-methyl-8-phenyl-3-phenylmethoxy-4-propan-2-yloct-5-en-1-ynyl]benzene is sourced from PubChem (CID 11683247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).