hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one

C15H24O5 — CID 157499044

IUPAChexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H14O.C6H10O4/c1-7-4-8(10)6-9(2,3)5-7;7-5(8)3-1-2-4-6(9)10/h4H,5-6H2,1-3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyBYEKTDCAHWPKMV-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.04
Rot. Bonds5

About hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one

hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 157499044) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namehexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID157499044
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namehexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H14O.C6H10O4/c1-7-4-8(10)6-9(2,3)5-7;7-5(8)3-1-2-4-6(9)10/h4H,5-6H2,1-3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyBYEKTDCAHWPKMV-UHFFFAOYSA-N
XLogP3.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 19899303
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
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CID 159197874
CID 70522560
CID 70522560
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
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CID 70498993
5-(5,5-dimethyl-3-oxocyclohexen-1-yl)sulfanylpentanoic acid
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bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
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Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one (CID 157499044) is hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is BYEKTDCAHWPKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C6H10O4/c1-7-4-8(10)6-9(2,3)5-7;7-5(8)3-1-2-4-6(9)10/h4H,5-6H2,1-3H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one?
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 284.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 157499044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).