4-hydroxybutyl (4-methylphenyl) carbonate

C12H16O4 — CID 126720991

IUPAC4-hydroxybutyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCCCCO)cc1
InChIInChI=1S/C12H16O4/c1-10-4-6-11(7-5-10)16-12(14)15-9-3-2-8-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyVOLJCSVCTXUPQS-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.28
Rot. Bonds5

About 4-hydroxybutyl (4-methylphenyl) carbonate

4-hydroxybutyl (4-methylphenyl) carbonate (PubChem CID 126720991) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxybutyl (4-methylphenyl) carbonate.

Molecular Properties

Compound Name4-hydroxybutyl (4-methylphenyl) carbonate
PubChem CID126720991
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxybutyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCCCCO)cc1
InChIInChI=1S/C12H16O4/c1-10-4-6-11(7-5-10)16-12(14)15-9-3-2-8-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyVOLJCSVCTXUPQS-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-sulfanylethyl carbonate
CID 166767633
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
bis(4-methylphenyl) carbonate;ethane
CID 145416039
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
(4-aminophenyl) decyl carbonate
CID 139745082
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
ethyl [4-[4-(2-hydroxyethoxy)phenyl]phenyl] carbonate
CID 23213034
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (4-methylphenyl) carbonate?
The IUPAC name of 4-hydroxybutyl (4-methylphenyl) carbonate (CID 126720991) is 4-hydroxybutyl (4-methylphenyl) carbonate.
What is the SMILES notation for 4-hydroxybutyl (4-methylphenyl) carbonate?
The canonical SMILES for 4-hydroxybutyl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OCCCCO)cc1.
What is the InChIKey of 4-hydroxybutyl (4-methylphenyl) carbonate?
The InChIKey is VOLJCSVCTXUPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-10-4-6-11(7-5-10)16-12(14)15-9-3-2-8-13/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 4-hydroxybutyl (4-methylphenyl) carbonate?
4-hydroxybutyl (4-methylphenyl) carbonate has a molecular weight of 224.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (4-methylphenyl) carbonate is sourced from PubChem (CID 126720991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).