2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid

C18H30O5 — CID 67600613

IUPAC2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCOCCCCCCCC
InChIInChI=1S/C18H30O5/c1-4-5-6-7-8-9-12-22-13-14-23-18(21)16(3)11-10-15(2)17(19)20/h10H,3-9,11-14H2,1-2H3,(H,19,20)
InChIKeyWVZGPGWTGFFNBZ-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.88
Rot. Bonds14

About 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid

2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid (PubChem CID 67600613) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
PubChem CID67600613
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCOCCCCCCCC
InChIInChI=1S/C18H30O5/c1-4-5-6-7-8-9-12-22-13-14-23-18(21)16(3)11-10-15(2)17(19)20/h10H,3-9,11-14H2,1-2H3,(H,19,20)
InChIKeyWVZGPGWTGFFNBZ-UHFFFAOYSA-N
XLogP3.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 88597701
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
CID 88750906
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid?
The IUPAC name of 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid (CID 67600613) is 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid.
What is the SMILES notation for 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid?
The canonical SMILES for 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCCOCCCCCCCC.
What is the InChIKey of 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid?
The InChIKey is WVZGPGWTGFFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-5-6-7-8-9-12-22-13-14-23-18(21)16(3)11-10-15(2)17(19)20/h10H,3-9,11-14H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid?
2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid has a molecular weight of 326.43 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid is sourced from PubChem (CID 67600613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).