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

C16H24O6 — CID 77160649

IUPAC7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCCc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1C
InChIInChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-7,13-22H,3,8H2,1-2H3
InChIKeyZZTTUAWKNNKXHM-UHFFFAOYSA-N
MW312.36 g/mol
LogP-0.11
Rot. Bonds7

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

7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 77160649) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID77160649
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCCc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1C
InChIInChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-7,13-22H,3,8H2,1-2H3
InChIKeyZZTTUAWKNNKXHM-UHFFFAOYSA-N
XLogP-0.11
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 5-0.11
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
7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160660
(2R,3R,4S,5R)-7-(2,4-diethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234248
(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 54188354
(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
7-(3-fluoro-2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 174465317
(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
CID 172831301
(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 66656976
(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141330903
(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141459732
(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234240

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 77160649) is 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is CCc1ccc(C=C(O)C(O)C(O)C(O)C(O)CO)cc1C.
What is the InChIKey of 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is ZZTTUAWKNNKXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-3-11-5-4-10(6-9(11)2)7-12(18)14(20)16(22)15(21)13(19)8-17/h4-7,13-22H,3,8H2,1-2H3.
What are the key properties of 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 312.36 g/mol, XLogP of -0.11, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 77160649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).