(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol

C24H38O3 — CID 70625083

IUPAC(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol
SMILESCCCCC(O)(CCCC)CC/C(=C/CCc1ccc2c(c1)OCO2)CC
InChIInChI=1S/C24H38O3/c1-4-7-15-24(25,16-8-5-2)17-14-20(6-3)10-9-11-21-12-13-22-23(18-21)27-19-26-22/h10,12-13,18,25H,4-9,11,14-17,19H2,1-3H3/b20-10+
InChIKeyJWTMHZBLRIABBC-KEBDBYFISA-N
MW374.57 g/mol
LogP6.58
Rot. Bonds13

About (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol

(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol (PubChem CID 70625083) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol.

Molecular Properties

Compound Name(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol
PubChem CID70625083
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol
SMILESCCCCC(O)(CCCC)CC/C(=C/CCc1ccc2c(c1)OCO2)CC
InChIInChI=1S/C24H38O3/c1-4-7-15-24(25,16-8-5-2)17-14-20(6-3)10-9-11-21-12-13-22-23(18-21)27-19-26-22/h10,12-13,18,25H,4-9,11,14-17,19H2,1-3H3/b20-10+
InChIKeyJWTMHZBLRIABBC-KEBDBYFISA-N
XLogP6.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.58
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

(E)-9-(1,3-benzodioxol-5-yl)-6-ethyl-2-methylnon-6-en-2-ol
CID 22760101
N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide
CID 154161914
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene
CID 172837162
1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol
CID 102400447
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647

Frequently Asked Questions

What is the IUPAC name of (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol?
The IUPAC name of (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol (CID 70625083) is (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol.
What is the SMILES notation for (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol?
The canonical SMILES for (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol is CCCCC(O)(CCCC)CC/C(=C/CCc1ccc2c(c1)OCO2)CC.
What is the InChIKey of (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol?
The InChIKey is JWTMHZBLRIABBC-KEBDBYFISA-N. The full InChI is InChI=1S/C24H38O3/c1-4-7-15-24(25,16-8-5-2)17-14-20(6-3)10-9-11-21-12-13-22-23(18-21)27-19-26-22/h10,12-13,18,25H,4-9,11,14-17,19H2,1-3H3/b20-10+.
What are the key properties of (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol?
(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol has a molecular weight of 374.57 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol is sourced from PubChem (CID 70625083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).