2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid

C16H18O7 — CID 174391621

IUPAC2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(CC)(OC(=O)c1ccccc1C(=O)O)C(C)O
InChIInChI=1S/C16H18O7/c1-4-13(18)22-16(5-2,10(3)17)23-15(21)12-9-7-6-8-11(12)14(19)20/h4,6-10,17H,1,5H2,2-3H3,(H,19,20)
InChIKeyPCAJCDUDWVOTLM-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.76
Rot. Bonds7

About 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid

2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid (PubChem CID 174391621) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
PubChem CID174391621
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(CC)(OC(=O)c1ccccc1C(=O)O)C(C)O
InChIInChI=1S/C16H18O7/c1-4-13(18)22-16(5-2,10(3)17)23-15(21)12-9-7-6-8-11(12)14(19)20/h4,6-10,17H,1,5H2,2-3H3,(H,19,20)
InChIKeyPCAJCDUDWVOTLM-UHFFFAOYSA-N
XLogP1.76
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 174350482
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-hydroxypentan-3-yl 2-prop-2-enoyloxyprop-2-enoate;phthalic acid
CID 174433820
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
CID 174541973

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid (CID 174391621) is 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid is C=CC(=O)OC(CC)(OC(=O)c1ccccc1C(=O)O)C(C)O.
What is the InChIKey of 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid?
The InChIKey is PCAJCDUDWVOTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-4-13(18)22-16(5-2,10(3)17)23-15(21)12-9-7-6-8-11(12)14(19)20/h4,6-10,17H,1,5H2,2-3H3,(H,19,20).
What are the key properties of 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid?
2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid has a molecular weight of 322.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 174391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).