2-octyldodecanoic acid;2-octyldodecan-1-ol

C40H82O3 — CID 175009989

IUPAC2-octyldodecanoic acid;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCC(CO)CCCCCCCC
InChIInChI=1S/C20H40O2.C20H42O/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22);20-21H,3-19H2,1-2H3
InChIKeyFHUNNIWPYLLDGC-UHFFFAOYSA-N
MW611.09 g/mol
LogP13.84
Rot. Bonds34

About 2-octyldodecanoic acid;2-octyldodecan-1-ol

2-octyldodecanoic acid;2-octyldodecan-1-ol (PubChem CID 175009989) has the molecular formula C40H82O3 and a molecular weight of 611.09 g/mol. Its IUPAC name is 2-octyldodecanoic acid;2-octyldodecan-1-ol.

Molecular Properties

Compound Name2-octyldodecanoic acid;2-octyldodecan-1-ol
PubChem CID175009989
Molecular FormulaC40H82O3
Molecular Weight611.09 g/mol
Exact Mass610.63
IUPAC Name2-octyldodecanoic acid;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCC(CO)CCCCCCCC
InChIInChI=1S/C20H40O2.C20H42O/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22);20-21H,3-19H2,1-2H3
InChIKeyFHUNNIWPYLLDGC-UHFFFAOYSA-N
XLogP13.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 513.84
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

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecanoic acid;2-octyldodecan-1-ol?
The IUPAC name of 2-octyldodecanoic acid;2-octyldodecan-1-ol (CID 175009989) is 2-octyldodecanoic acid;2-octyldodecan-1-ol.
What is the SMILES notation for 2-octyldodecanoic acid;2-octyldodecan-1-ol?
The canonical SMILES for 2-octyldodecanoic acid;2-octyldodecan-1-ol is CCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCC(CO)CCCCCCCC.
What is the InChIKey of 2-octyldodecanoic acid;2-octyldodecan-1-ol?
The InChIKey is FHUNNIWPYLLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C20H42O/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22);20-21H,3-19H2,1-2H3.
What are the key properties of 2-octyldodecanoic acid;2-octyldodecan-1-ol?
2-octyldodecanoic acid;2-octyldodecan-1-ol has a molecular weight of 611.09 g/mol, XLogP of 13.84, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecanoic acid;2-octyldodecan-1-ol is sourced from PubChem (CID 175009989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).