(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid

C16H28O4 — CID 87506880

IUPAC(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
SMILESCCCCOC(=O)/C(CCCC)=C(\CCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-4-7-10-13(15(17)18)14(11-8-5-2)16(19)20-12-9-6-3/h4-12H2,1-3H3,(H,17,18)/b14-13+
InChIKeyBBZPZFWKTOKPND-BUHFOSPRSA-N
MW284.40 g/mol
LogP4.09
Rot. Bonds11

About (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid

(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid (PubChem CID 87506880) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
PubChem CID87506880
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
SMILESCCCCOC(=O)/C(CCCC)=C(\CCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-4-7-10-13(15(17)18)14(11-8-5-2)16(19)20-12-9-6-3/h4-12H2,1-3H3,(H,17,18)/b14-13+
InChIKeyBBZPZFWKTOKPND-BUHFOSPRSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.09
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'}

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Related Compounds

dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475

Frequently Asked Questions

What is the IUPAC name of (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid?
The IUPAC name of (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid (CID 87506880) is (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid.
What is the SMILES notation for (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid?
The canonical SMILES for (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid is CCCCOC(=O)/C(CCCC)=C(\CCCC)C(=O)O.
What is the InChIKey of (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid?
The InChIKey is BBZPZFWKTOKPND-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-10-13(15(17)18)14(11-8-5-2)16(19)20-12-9-6-3/h4-12H2,1-3H3,(H,17,18)/b14-13+.
What are the key properties of (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid?
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butoxycarbonyl-2-butylhept-2-enoic acid is sourced from PubChem (CID 87506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).