(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

C17H26O6 — CID 141330903

IUPAC(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCCCCc1ccccc1C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H26O6/c1-2-3-6-11-7-4-5-8-12(11)9-13(19)15(21)17(23)16(22)14(20)10-18/h4-5,7-9,14-23H,2-3,6,10H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyFLDPEGSRIPVDAQ-YYIAUSFCSA-N
MW326.39 g/mol
LogP0.36
Rot. Bonds9

About (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 141330903) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID141330903
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCCCCc1ccccc1C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H26O6/c1-2-3-6-11-7-4-5-8-12(11)9-13(19)15(21)17(23)16(22)14(20)10-18/h4-5,7-9,14-23H,2-3,6,10H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyFLDPEGSRIPVDAQ-YYIAUSFCSA-N
XLogP0.36
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-7-(2,4-diethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234248
(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 139603470
1-butyl-2-(2,2-dibromoethenyl)benzene
CID 141180413
7-(3-fluoro-2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 174465317
(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141130875
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160649
acetonitrile;1-butyl-2-ethenylbenzene
CID 18674742
(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234240
1-ethenyl-2-pentylbenzene
CID 22171756
benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one
CID 174331561

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 141330903) is (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is CCCCc1ccccc1C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is FLDPEGSRIPVDAQ-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H26O6/c1-2-3-6-11-7-4-5-8-12(11)9-13(19)15(21)17(23)16(22)14(20)10-18/h4-5,7-9,14-23H,2-3,6,10H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 326.39 g/mol, XLogP of 0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).