3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol

C16H25ClO3 — CID 171863238

IUPAC3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
SMILESCCCCCCCOc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C16H25ClO3/c1-2-3-4-5-6-11-20-14-9-7-13(8-10-14)16(19)15(18)12-17/h7-10,15-16,18-19H,2-6,11-12H2,1H3
InChIKeyPFXKRJBAOQRYND-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.67
Rot. Bonds10

About 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol

3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol (PubChem CID 171863238) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
PubChem CID171863238
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
SMILESCCCCCCCOc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C16H25ClO3/c1-2-3-4-5-6-11-20-14-9-7-13(8-10-14)16(19)15(18)12-17/h7-10,15-16,18-19H,2-6,11-12H2,1H3
InChIKeyPFXKRJBAOQRYND-UHFFFAOYSA-N
XLogP3.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-octoxyphenyl)methanol
CID 139262063
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CID 78944579
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CID 55223040
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
CID 170827229
N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
CID 170831241
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol (CID 171863238) is 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol is CCCCCCCOc1ccc(C(O)C(O)CCl)cc1.
What is the InChIKey of 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol?
The InChIKey is PFXKRJBAOQRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-2-3-4-5-6-11-20-14-9-7-13(8-10-14)16(19)15(18)12-17/h7-10,15-16,18-19H,2-6,11-12H2,1H3.
What are the key properties of 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol?
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol has a molecular weight of 300.83 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).