1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol

C25H44O3 — CID 140823664

IUPAC1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol
SMILESCCCCCCCCCOC(O)(CO)c1ccc(CCCCCC(C)C)cc1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-8-9-13-20-28-25(27,21-26)24-18-16-23(17-19-24)15-12-10-11-14-22(2)3/h16-19,22,26-27H,4-15,20-21H2,1-3H3
InChIKeyRBRMHFZHBVREQT-UHFFFAOYSA-N
MW392.62 g/mol
LogP6.35
Rot. Bonds17

About 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol

1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol (PubChem CID 140823664) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol.

Molecular Properties

Compound Name1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol
PubChem CID140823664
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol
SMILESCCCCCCCCCOC(O)(CO)c1ccc(CCCCCC(C)C)cc1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-8-9-13-20-28-25(27,21-26)24-18-16-23(17-19-24)15-12-10-11-14-22(2)3/h16-19,22,26-27H,4-15,20-21H2,1-3H3
InChIKeyRBRMHFZHBVREQT-UHFFFAOYSA-N
XLogP6.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol
CID 140969261
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol
CID 143490263
4-(6-hexoxyheptyl)benzoic acid
CID 139683133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol?
The IUPAC name of 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol (CID 140823664) is 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol.
What is the SMILES notation for 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol?
The canonical SMILES for 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol is CCCCCCCCCOC(O)(CO)c1ccc(CCCCCC(C)C)cc1.
What is the InChIKey of 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol?
The InChIKey is RBRMHFZHBVREQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-4-5-6-7-8-9-13-20-28-25(27,21-26)24-18-16-23(17-19-24)15-12-10-11-14-22(2)3/h16-19,22,26-27H,4-15,20-21H2,1-3H3.
What are the key properties of 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol?
1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol has a molecular weight of 392.62 g/mol, XLogP of 6.35, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol is sourced from PubChem (CID 140823664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).