2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid

C17H20O7 — CID 67546504

IUPAC2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OCCCC(O)C(C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H20O7/c1-3-15(19)23-10-6-9-14(18)11(2)24-17(22)13-8-5-4-7-12(13)16(20)21/h3-5,7-8,11,14,18H,1,6,9-10H2,2H3,(H,20,21)
InChIKeyBSJMLMVDMUILOC-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.80
Rot. Bonds9

About 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid

2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid (PubChem CID 67546504) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
PubChem CID67546504
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OCCCC(O)C(C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H20O7/c1-3-15(19)23-10-6-9-14(18)11(2)24-17(22)13-8-5-4-7-12(13)16(20)21/h3-5,7-8,11,14,18H,1,6,9-10H2,2H3,(H,20,21)
InChIKeyBSJMLMVDMUILOC-UHFFFAOYSA-N
XLogP1.80
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid (CID 67546504) is 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid is C=CC(=O)OCCCC(O)C(C)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid?
The InChIKey is BSJMLMVDMUILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-3-15(19)23-10-6-9-14(18)11(2)24-17(22)13-8-5-4-7-12(13)16(20)21/h3-5,7-8,11,14,18H,1,6,9-10H2,2H3,(H,20,21).
What are the key properties of 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid?
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 67546504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).