3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid

C14H22O4 — CID 139747803

IUPAC3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
SMILESC=C(C(=C)C(=O)OCCCCCC(C)C)C(=O)O
InChIInChI=1S/C14H22O4/c1-10(2)8-6-5-7-9-18-14(17)12(4)11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyPRWQMSBBELUVPF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.94
Rot. Bonds9

About 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid

3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid (PubChem CID 139747803) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
PubChem CID139747803
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
SMILESC=C(C(=C)C(=O)OCCCCCC(C)C)C(=O)O
InChIInChI=1S/C14H22O4/c1-10(2)8-6-5-7-9-18-14(17)12(4)11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyPRWQMSBBELUVPF-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(14-methylpentadecyl) oxalate
CID 88541014
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 165388741
8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
CID 175474379
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
bis(8-methylnonyl) carbonate
CID 23302119
bis(4-methylpentyl) oxalate
CID 6420411
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid?
The IUPAC name of 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid (CID 139747803) is 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid.
What is the SMILES notation for 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid?
The canonical SMILES for 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid is C=C(C(=C)C(=O)OCCCCCC(C)C)C(=O)O.
What is the InChIKey of 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid?
The InChIKey is PRWQMSBBELUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)8-6-5-7-9-18-14(17)12(4)11(3)13(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid?
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 139747803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).