2-ethylhexanoic acid;octadec-9-en-1-ol

C26H52O3 — CID 173316349

IUPAC2-ethylhexanoic acid;octadec-9-en-1-ol
SMILESCCCCC(CC)C(=O)O.CCCCCCCCC=CCCCCCCCCO
InChIInChI=1S/C18H36O.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-6-7(4-2)8(9)10/h9-10,19H,2-8,11-18H2,1H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBTMPOISQWFRWHT-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.30
Rot. Bonds20

About 2-ethylhexanoic acid;octadec-9-en-1-ol

2-ethylhexanoic acid;octadec-9-en-1-ol (PubChem CID 173316349) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-ethylhexanoic acid;octadec-9-en-1-ol.

Molecular Properties

Compound Name2-ethylhexanoic acid;octadec-9-en-1-ol
PubChem CID173316349
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name2-ethylhexanoic acid;octadec-9-en-1-ol
SMILESCCCCC(CC)C(=O)O.CCCCCCCCC=CCCCCCCCCO
InChIInChI=1S/C18H36O.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-6-7(4-2)8(9)10/h9-10,19H,2-8,11-18H2,1H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBTMPOISQWFRWHT-UHFFFAOYSA-N
XLogP8.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 169209778
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CID 169209777
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CID 173454892
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CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-ethylhexanoic acid;hexadecane
CID 174408772
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
CID 87479868
acetic acid;hexadec-10-en-1-ol
CID 71444791
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CID 88766543

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoic acid;octadec-9-en-1-ol?
The IUPAC name of 2-ethylhexanoic acid;octadec-9-en-1-ol (CID 173316349) is 2-ethylhexanoic acid;octadec-9-en-1-ol.
What is the SMILES notation for 2-ethylhexanoic acid;octadec-9-en-1-ol?
The canonical SMILES for 2-ethylhexanoic acid;octadec-9-en-1-ol is CCCCC(CC)C(=O)O.CCCCCCCCC=CCCCCCCCCO.
What is the InChIKey of 2-ethylhexanoic acid;octadec-9-en-1-ol?
The InChIKey is BTMPOISQWFRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-6-7(4-2)8(9)10/h9-10,19H,2-8,11-18H2,1H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanoic acid;octadec-9-en-1-ol?
2-ethylhexanoic acid;octadec-9-en-1-ol has a molecular weight of 412.70 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoic acid;octadec-9-en-1-ol is sourced from PubChem (CID 173316349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).