hexan-1-ol;3-phenylphthalic acid

C20H24O5 — CID 175451457

IUPAChexan-1-ol;3-phenylphthalic acid
SMILESCCCCCCO.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H10O4.C6H14O/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-3-4-5-6-7/h1-8H,(H,15,16)(H,17,18);7H,2-6H2,1H3
InChIKeyBQCRJVXFHQWYAI-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.31
Rot. Bonds7

About hexan-1-ol;3-phenylphthalic acid

hexan-1-ol;3-phenylphthalic acid (PubChem CID 175451457) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is hexan-1-ol;3-phenylphthalic acid.

Molecular Properties

Compound Namehexan-1-ol;3-phenylphthalic acid
PubChem CID175451457
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namehexan-1-ol;3-phenylphthalic acid
SMILESCCCCCCO.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H10O4.C6H14O/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-3-4-5-6-7/h1-8H,(H,15,16)(H,17,18);7H,2-6H2,1H3
InChIKeyBQCRJVXFHQWYAI-UHFFFAOYSA-N
XLogP4.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylphthalic acid;dihydrobromide
CID 67683459
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
CID 175394432
decane;phthalic acid
CID 158763790
anthracene;3-phenylphthalic acid
CID 161382372
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
2H-benzotriazole;3-phenylphthalic acid
CID 175494316
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670

Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;3-phenylphthalic acid?
The IUPAC name of hexan-1-ol;3-phenylphthalic acid (CID 175451457) is hexan-1-ol;3-phenylphthalic acid.
What is the SMILES notation for hexan-1-ol;3-phenylphthalic acid?
The canonical SMILES for hexan-1-ol;3-phenylphthalic acid is CCCCCCO.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of hexan-1-ol;3-phenylphthalic acid?
The InChIKey is BQCRJVXFHQWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C6H14O/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-3-4-5-6-7/h1-8H,(H,15,16)(H,17,18);7H,2-6H2,1H3.
What are the key properties of hexan-1-ol;3-phenylphthalic acid?
hexan-1-ol;3-phenylphthalic acid has a molecular weight of 344.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;3-phenylphthalic acid is sourced from PubChem (CID 175451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).