(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol

C32H48O6 — CID 141459532

IUPAC(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol
SMILESC/C=C/CC(O)(Cc1cccc(CCCC)c1)[C@@H](O)[C@@](O)(Cc1cccc(CCCC)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C32H48O6/c1-4-7-12-24-14-10-16-26(19-24)21-31(37,18-9-6-3)30(36)32(38,29(35)28(34)23-33)22-27-17-11-15-25(20-27)13-8-5-2/h6,9-11,14-17,19-20,28-30,33-38H,4-5,7-8,12-13,18,21-23H2,1-3H3/b9-6+/t28-,29+,30+,31?,32+/m0/s1
InChIKeyDUZUZJWDLLJYNO-MDHIMBMQSA-N
MW528.73 g/mol
LogP3.66
Rot. Bonds17

About (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol

(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol (PubChem CID 141459532) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol
PubChem CID141459532
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol
SMILESC/C=C/CC(O)(Cc1cccc(CCCC)c1)[C@@H](O)[C@@](O)(Cc1cccc(CCCC)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C32H48O6/c1-4-7-12-24-14-10-16-26(19-24)21-31(37,18-9-6-3)30(36)32(38,29(35)28(34)23-33)22-27-17-11-15-25(20-27)13-8-5-2/h6,9-11,14-17,19-20,28-30,33-38H,4-5,7-8,12-13,18,21-23H2,1-3H3/b9-6+/t28-,29+,30+,31?,32+/m0/s1
InChIKeyDUZUZJWDLLJYNO-MDHIMBMQSA-N
XLogP3.66
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141460140
(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
CID 141459858
(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459715
(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459713
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459837
2-(3-pentylphenyl)ethanol
CID 163236984
1,3-di(tetradecyl)benzene
CID 91053224
1-butyl-3-prop-2-enylbenzene
CID 140596641
1-(3-butylphenyl)butan-1-ol
CID 158563510
1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
CID 42610750
acetylene;1-butyl-3-fluorobenzene
CID 142913636

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol (CID 141459532) is (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol is C/C=C/CC(O)(Cc1cccc(CCCC)c1)[C@@H](O)[C@@](O)(Cc1cccc(CCCC)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol?
The InChIKey is DUZUZJWDLLJYNO-MDHIMBMQSA-N. The full InChI is InChI=1S/C32H48O6/c1-4-7-12-24-14-10-16-26(19-24)21-31(37,18-9-6-3)30(36)32(38,29(35)28(34)23-33)22-27-17-11-15-25(20-27)13-8-5-2/h6,9-11,14-17,19-20,28-30,33-38H,4-5,7-8,12-13,18,21-23H2,1-3H3/b9-6+/t28-,29+,30+,31?,32+/m0/s1.
What are the key properties of (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol?
(E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol has a molecular weight of 528.73 g/mol, XLogP of 3.66, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R,5R)-4,6-bis[(3-butylphenyl)methyl]dec-8-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).