(Z)-3-hexyl-2-methylideneundec-4-enoic acid

C18H32O2 — CID 88795819

IUPAC(Z)-3-hexyl-2-methylideneundec-4-enoic acid
SMILESC=C(C(=O)O)C(/C=C\CCCCCC)CCCCCC
InChIInChI=1S/C18H32O2/c1-4-6-8-10-11-13-15-17(16(3)18(19)20)14-12-9-7-5-2/h13,15,17H,3-12,14H2,1-2H3,(H,19,20)/b15-13-
InChIKeyNVQHZHJOJNSPBV-SQFISAMPSA-N
MW280.45 g/mol
LogP5.74
Rot. Bonds13

About (Z)-3-hexyl-2-methylideneundec-4-enoic acid

(Z)-3-hexyl-2-methylideneundec-4-enoic acid (PubChem CID 88795819) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (Z)-3-hexyl-2-methylideneundec-4-enoic acid.

Molecular Properties

Compound Name(Z)-3-hexyl-2-methylideneundec-4-enoic acid
PubChem CID88795819
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(Z)-3-hexyl-2-methylideneundec-4-enoic acid
SMILESC=C(C(=O)O)C(/C=C\CCCCCC)CCCCCC
InChIInChI=1S/C18H32O2/c1-4-6-8-10-11-13-15-17(16(3)18(19)20)14-12-9-7-5-2/h13,15,17H,3-12,14H2,1-2H3,(H,19,20)/b15-13-
InChIKeyNVQHZHJOJNSPBV-SQFISAMPSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
(E)-2-hexadecylicos-3-enamide
CID 87517477
(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
CID 162985202
4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(E)-2-ethylnon-3-enoic acid
CID 166071468
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hexyl-2-methylideneundec-4-enoic acid?
The IUPAC name of (Z)-3-hexyl-2-methylideneundec-4-enoic acid (CID 88795819) is (Z)-3-hexyl-2-methylideneundec-4-enoic acid.
What is the SMILES notation for (Z)-3-hexyl-2-methylideneundec-4-enoic acid?
The canonical SMILES for (Z)-3-hexyl-2-methylideneundec-4-enoic acid is C=C(C(=O)O)C(/C=C\CCCCCC)CCCCCC.
What is the InChIKey of (Z)-3-hexyl-2-methylideneundec-4-enoic acid?
The InChIKey is NVQHZHJOJNSPBV-SQFISAMPSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-6-8-10-11-13-15-17(16(3)18(19)20)14-12-9-7-5-2/h13,15,17H,3-12,14H2,1-2H3,(H,19,20)/b15-13-.
What are the key properties of (Z)-3-hexyl-2-methylideneundec-4-enoic acid?
(Z)-3-hexyl-2-methylideneundec-4-enoic acid has a molecular weight of 280.45 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hexyl-2-methylideneundec-4-enoic acid is sourced from PubChem (CID 88795819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).