acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane

C22H44O3 — CID 173130176

IUPACacetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
SMILESCC(=O)O.CC(C)=CCCC(C)=CCO.CCC(C)CCCC(C)C
InChIInChI=1S/C10H18O.C10H22.C2H4O2/c1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3;1-2(3)4/h5,7,11H,4,6,8H2,1-3H3;9-10H,5-8H2,1-4H3;1H3,(H,3,4)
InChIKeyNBFXGNDOALRSME-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.62
Rot. Bonds9

About acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane

acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane (PubChem CID 173130176) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane.

Molecular Properties

Compound Nameacetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
PubChem CID173130176
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Nameacetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
SMILESCC(=O)O.CC(C)=CCCC(C)=CCO.CCC(C)CCCC(C)C
InChIInChI=1S/C10H18O.C10H22.C2H4O2/c1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3;1-2(3)4/h5,7,11H,4,6,8H2,1-3H3;9-10H,5-8H2,1-4H3;1H3,(H,3,4)
InChIKeyNBFXGNDOALRSME-UHFFFAOYSA-N
XLogP6.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane with MolForge

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Launch Full Analysis

Related Compounds

methanol;3,7,11-trimethyldodecan-1-ol;(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 162032008
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
acetic acid;2,6-dimethyloctane;hexane;2-methylheptane
CID 173300311
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane?
The IUPAC name of acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane (CID 173130176) is acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane.
What is the SMILES notation for acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane?
The canonical SMILES for acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane is CC(=O)O.CC(C)=CCCC(C)=CCO.CCC(C)CCCC(C)C.
What is the InChIKey of acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane?
The InChIKey is NBFXGNDOALRSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C10H22.C2H4O2/c1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3;1-2(3)4/h5,7,11H,4,6,8H2,1-3H3;9-10H,5-8H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane?
acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane has a molecular weight of 356.59 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane is sourced from PubChem (CID 173130176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).