2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate

C18H30O3 — CID 59253886

IUPAC2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate
SMILESC=CCCC(CCC=C)(CCC=C)COC(=O)CCCO
InChIInChI=1S/C18H30O3/c1-4-7-12-18(13-8-5-2,14-9-6-3)16-21-17(20)11-10-15-19/h4-6,19H,1-3,7-16H2
InChIKeyCFZPKYJDTSMFGG-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.19
Rot. Bonds14

About 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate

2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate (PubChem CID 59253886) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate.

Molecular Properties

Compound Name2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate
PubChem CID59253886
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate
SMILESC=CCCC(CCC=C)(CCC=C)COC(=O)CCCO
InChIInChI=1S/C18H30O3/c1-4-7-12-18(13-8-5-2,14-9-6-3)16-21-17(20)11-10-15-19/h4-6,19H,1-3,7-16H2
InChIKeyCFZPKYJDTSMFGG-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Prop-2-en-1-yl)oxane-4-carboxylic acid
CID 58928610
2-Ethyl-2-(2-methoxyethyl)pent-4-enoic acid
CID 56994261
[2-But-3-enyl-2-(prop-2-enoyloxymethyl)hex-5-enyl] 4-hydroxybutanoate
CID 57980978
(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid
CID 58128297
2-(2-Ethoxyethyl)-2-pent-4-enylhept-6-enoic acid
CID 87866054
2-(2-Hydroxyethyl)-2-prop-2-enylhexanoic acid
CID 88652723
2,2-Dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate
CID 160812820
[2-Ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate
CID 162724423
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] 3,3-bis(prop-2-enyl)hex-5-enoate
CID 176025798
2-[1-(Pent-4-enoxymethyl)cyclopropyl]acetic acid
CID 79112576
4-Pent-4-enyloxane-4-carboxylic acid
CID 79425176
4-But-3-enyloxane-4-carboxylic acid
CID 79425611

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate?
The IUPAC name of 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate (CID 59253886) is 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate.
What is the SMILES notation for 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate?
The canonical SMILES for 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate is C=CCCC(CCC=C)(CCC=C)COC(=O)CCCO.
What is the InChIKey of 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate?
The InChIKey is CFZPKYJDTSMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-7-12-18(13-8-5-2,14-9-6-3)16-21-17(20)11-10-15-19/h4-6,19H,1-3,7-16H2.
What are the key properties of 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate?
2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate has a molecular weight of 294.44 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(but-3-enyl)hex-5-enyl 4-hydroxybutanoate is sourced from PubChem (CID 59253886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).