(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid

C12H19IO4 — CID 15917055

IUPAC(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid
SMILESCCOC(=O)C(CC)(CCC/C=C/I)C(=O)O
InChIInChI=1S/C12H19IO4/c1-3-12(10(14)15,11(16)17-4-2)8-6-5-7-9-13/h7,9H,3-6,8H2,1-2H3,(H,14,15)/b9-7+
InChIKeyHUMCKQQTPUBJJQ-VQHVLOKHSA-N
MW354.18 g/mol
LogP3.15
Rot. Bonds8

About (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid

(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid (PubChem CID 15917055) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid
PubChem CID15917055
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Name(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid
SMILESCCOC(=O)C(CC)(CCC/C=C/I)C(=O)O
InChIInChI=1S/C12H19IO4/c1-3-12(10(14)15,11(16)17-4-2)8-6-5-7-9-13/h7,9H,3-6,8H2,1-2H3,(H,14,15)/b9-7+
InChIKeyHUMCKQQTPUBJJQ-VQHVLOKHSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl allyl(3-methyl-3-butenyl)malonate
CID 10516051
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Diethyl 2,2-di(pent-4-en-1-yl)malonate
CID 85826614
Diethyl 2-pent-4-enyl-2-prop-2-enylpropanedioate
CID 89661510
Diethyl (3-methylbutyl)(prop-2-en-1-yl)propanedioate
CID 108821
Diethyl butyl(prop-2-en-1-yl)propanedioate
CID 278962
Dimethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate
CID 134872991
Diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate
CID 11471697
Diethyl (2R)-2-pentanyl(2-propen-1-yl)propanedioate
CID 21818162
Diethyl allyl(2-carboxyethyl)malonate
CID 10635887
Diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate
CID 10691280

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid?
The IUPAC name of (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid (CID 15917055) is (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid.
What is the SMILES notation for (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid?
The canonical SMILES for (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid is CCOC(=O)C(CC)(CCC/C=C/I)C(=O)O.
What is the InChIKey of (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid?
The InChIKey is HUMCKQQTPUBJJQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19IO4/c1-3-12(10(14)15,11(16)17-4-2)8-6-5-7-9-13/h7,9H,3-6,8H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid?
(E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid has a molecular weight of 354.18 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxycarbonyl-2-ethyl-7-iodohept-6-enoic acid is sourced from PubChem (CID 15917055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).