7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

C14H19ClO6 — CID 77160660

IUPAC7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1Cl
InChIInChI=1S/C14H19ClO6/c1-7-2-3-8(4-9(7)15)5-10(17)12(19)14(21)13(20)11(18)6-16/h2-5,11-14,16-21H,6H2,1H3
InChIKeyZMBQEPCHDOCXAZ-UHFFFAOYSA-N
MW318.75 g/mol
LogP-0.02
Rot. Bonds6

About 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 77160660) has the molecular formula C14H19ClO6 and a molecular weight of 318.75 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID77160660
Molecular FormulaC14H19ClO6
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1Cl
InChIInChI=1S/C14H19ClO6/c1-7-2-3-8(4-9(7)15)5-10(17)12(19)14(21)13(20)11(18)6-16/h2-5,11-14,16-21H,6H2,1H3
InChIKeyZMBQEPCHDOCXAZ-UHFFFAOYSA-N
XLogP-0.02
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.75
LogP ≤ 5-0.02
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

(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141130875
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 175044347
(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 69363774
(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 66656976
(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
CID 172831301
(2R,3R,4S,5R)-7-(2,4-diethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234248
(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234240
(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
CID 106817799
(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
CID 68940500
(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141330903
3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
CID 67302297

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 77160660) is 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is Cc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is ZMBQEPCHDOCXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO6/c1-7-2-3-8(4-9(7)15)5-10(17)12(19)14(21)13(20)11(18)6-16/h2-5,11-14,16-21H,6H2,1H3.
What are the key properties of 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 318.75 g/mol, XLogP of -0.02, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 77160660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).