hexan-1-ol;non-2-enedioic acid

C15H28O5 — CID 174499923

IUPAChexan-1-ol;non-2-enedioic acid
SMILESCCCCCCO.O=C(O)C=CCCCCCC(=O)O
InChIInChI=1S/C9H14O4.C6H14O/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-3-4-5-6-7/h4,6H,1-3,5,7H2,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyARMYGXSUUOEBOY-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.22
Rot. Bonds11

About hexan-1-ol;non-2-enedioic acid

hexan-1-ol;non-2-enedioic acid (PubChem CID 174499923) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is hexan-1-ol;non-2-enedioic acid.

Molecular Properties

Compound Namehexan-1-ol;non-2-enedioic acid
PubChem CID174499923
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namehexan-1-ol;non-2-enedioic acid
SMILESCCCCCCO.O=C(O)C=CCCCCCC(=O)O
InChIInChI=1S/C9H14O4.C6H14O/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-3-4-5-6-7/h4,6H,1-3,5,7H2,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyARMYGXSUUOEBOY-UHFFFAOYSA-N
XLogP3.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
CID 170849508
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
undec-2-enoic acid
CID 519180
(Z)-undec-2-enedioic acid
CID 59435158
ethanol;(Z)-octadec-9-enoic acid
CID 86591822

Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;non-2-enedioic acid?
The IUPAC name of hexan-1-ol;non-2-enedioic acid (CID 174499923) is hexan-1-ol;non-2-enedioic acid.
What is the SMILES notation for hexan-1-ol;non-2-enedioic acid?
The canonical SMILES for hexan-1-ol;non-2-enedioic acid is CCCCCCO.O=C(O)C=CCCCCCC(=O)O.
What is the InChIKey of hexan-1-ol;non-2-enedioic acid?
The InChIKey is ARMYGXSUUOEBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C6H14O/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-3-4-5-6-7/h4,6H,1-3,5,7H2,(H,10,11)(H,12,13);7H,2-6H2,1H3.
What are the key properties of hexan-1-ol;non-2-enedioic acid?
hexan-1-ol;non-2-enedioic acid has a molecular weight of 288.38 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;non-2-enedioic acid is sourced from PubChem (CID 174499923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).