2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid

C23H44O3 — CID 138708143

IUPAC2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid
SMILESC=CC(C)(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(2,3)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4,6H,1H2,2-3H3/b10-9-;
InChIKeyITDXRFQZZXREDB-KVVVOXFISA-N
MW368.60 g/mol
LogP7.05
Rot. Bonds16

About 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid

2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid (PubChem CID 138708143) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid
PubChem CID138708143
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid
SMILESC=CC(C)(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(2,3)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4,6H,1H2,2-3H3/b10-9-;
InChIKeyITDXRFQZZXREDB-KVVVOXFISA-N
XLogP7.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 57.05
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

ethene;octadec-9-enoic acid
CID 173100265
formaldehyde;octadec-9-enoic acid
CID 159210703
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid (CID 138708143) is 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid is C=CC(C)(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid?
The InChIKey is ITDXRFQZZXREDB-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C5H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(2,3)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4,6H,1H2,2-3H3/b10-9-;.
What are the key properties of 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid?
2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid has a molecular weight of 368.60 g/mol, XLogP of 7.05, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 138708143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).