1-(3-methoxyphenyl)pentane-1,4-diol

C12H18O3 — CID 81134047

IUPAC1-(3-methoxyphenyl)pentane-1,4-diol
SMILESCOc1cccc(C(O)CCC(C)O)c1
InChIInChI=1S/C12H18O3/c1-9(13)6-7-12(14)10-4-3-5-11(8-10)15-2/h3-5,8-9,12-14H,6-7H2,1-2H3
InChIKeyMULIOSUHLJWTLX-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.89
Rot. Bonds5

About 1-(3-methoxyphenyl)pentane-1,4-diol

1-(3-methoxyphenyl)pentane-1,4-diol (PubChem CID 81134047) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)pentane-1,4-diol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)pentane-1,4-diol
PubChem CID81134047
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(3-methoxyphenyl)pentane-1,4-diol
SMILESCOc1cccc(C(O)CCC(C)O)c1
InChIInChI=1S/C12H18O3/c1-9(13)6-7-12(14)10-4-3-5-11(8-10)15-2/h3-5,8-9,12-14H,6-7H2,1-2H3
InChIKeyMULIOSUHLJWTLX-UHFFFAOYSA-N
XLogP1.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)butan-1-ol
CID 2793894
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
1-(3-ethoxyphenyl)-4-methoxypentan-1-ol
CID 105119501
2-[3-(1-aminoethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
CID 81134404
1-(3-methoxyphenyl)-2-(4-methylpentylamino)ethanol
CID 78966982
(4R)-1-phenylpentane-1,4-diol
CID 13204353
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)pentane-1,4-diol?
The IUPAC name of 1-(3-methoxyphenyl)pentane-1,4-diol (CID 81134047) is 1-(3-methoxyphenyl)pentane-1,4-diol.
What is the SMILES notation for 1-(3-methoxyphenyl)pentane-1,4-diol?
The canonical SMILES for 1-(3-methoxyphenyl)pentane-1,4-diol is COc1cccc(C(O)CCC(C)O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)pentane-1,4-diol?
The InChIKey is MULIOSUHLJWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(13)6-7-12(14)10-4-3-5-11(8-10)15-2/h3-5,8-9,12-14H,6-7H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)pentane-1,4-diol?
1-(3-methoxyphenyl)pentane-1,4-diol has a molecular weight of 210.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)pentane-1,4-diol is sourced from PubChem (CID 81134047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).