hexanedioic acid;phthalic acid;prop-1-ene

C17H22O8 — CID 70426340

IUPAChexanedioic acid;phthalic acid;prop-1-ene
SMILESC=CC.O=C(O)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H10O4.C3H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-3-2/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyIVNBBNUFFRAAQB-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.99
Rot. Bonds7

About hexanedioic acid;phthalic acid;prop-1-ene

hexanedioic acid;phthalic acid;prop-1-ene (PubChem CID 70426340) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is hexanedioic acid;phthalic acid;prop-1-ene.

Molecular Properties

Compound Namehexanedioic acid;phthalic acid;prop-1-ene
PubChem CID70426340
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namehexanedioic acid;phthalic acid;prop-1-ene
SMILESC=CC.O=C(O)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H10O4.C3H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-3-2/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyIVNBBNUFFRAAQB-UHFFFAOYSA-N
XLogP2.99
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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formaldehyde;phthalic acid
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2-[(E)-but-2-enyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;phthalic acid;prop-1-ene?
The IUPAC name of hexanedioic acid;phthalic acid;prop-1-ene (CID 70426340) is hexanedioic acid;phthalic acid;prop-1-ene.
What is the SMILES notation for hexanedioic acid;phthalic acid;prop-1-ene?
The canonical SMILES for hexanedioic acid;phthalic acid;prop-1-ene is C=CC.O=C(O)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of hexanedioic acid;phthalic acid;prop-1-ene?
The InChIKey is IVNBBNUFFRAAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C3H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-3-2/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);3H,1H2,2H3.
What are the key properties of hexanedioic acid;phthalic acid;prop-1-ene?
hexanedioic acid;phthalic acid;prop-1-ene has a molecular weight of 354.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;phthalic acid;prop-1-ene is sourced from PubChem (CID 70426340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).