octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H34O3 — CID 175142165

IUPACoctanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.CCCCCCCC(=O)O
InChIInChI=1S/C10H18O.C8H16O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-3-4-5-6-7-8(9)10/h7-8,11H,4-6H2,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyTVHWGEWJVIAFJA-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.62
Rot. Bonds6

About octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 175142165) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Nameoctanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID175142165
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameoctanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.CCCCCCCC(=O)O
InChIInChI=1S/C10H18O.C8H16O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-3-4-5-6-7-8(9)10/h7-8,11H,4-6H2,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyTVHWGEWJVIAFJA-UHFFFAOYSA-N
XLogP4.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175441647
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
cobalt;undecanoic acid
CID 88843834
cobalt;bis(hexadecanoic acid);zinc
CID 173044903
cobalt;nickel;octanoic acid
CID 88782516
cobalt;decanoic acid;iron
CID 175283940
docosanoic acid;tetradecane
CID 157248197
icosane;pentanoic acid
CID 159151393
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 175142165) is octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)C2.CCCCCCCC(=O)O.
What is the InChIKey of octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is TVHWGEWJVIAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H16O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2-3-4-5-6-7-8(9)10/h7-8,11H,4-6H2,1-3H3;2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 298.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 175142165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).