1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C19H34O3 — CID 21462526

IUPAC1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(COCC(O)(CC)CC)C1CCC2C(O)CCCC12C
InChIInChI=1S/C19H34O3/c1-5-19(21,6-2)13-22-12-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h15-17,20-21H,3,5-13H2,1-2,4H3
InChIKeyMYCPSWGBBIOADP-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.69
Rot. Bonds7

About 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 21462526) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID21462526
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(COCC(O)(CC)CC)C1CCC2C(O)CCCC12C
InChIInChI=1S/C19H34O3/c1-5-19(21,6-2)13-22-12-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h15-17,20-21H,3,5-13H2,1-2,4H3
InChIKeyMYCPSWGBBIOADP-UHFFFAOYSA-N
XLogP3.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22880341
(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 88974857
(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57069418
7a-methyl-1-(2-methylbutan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69133827
(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91324706
(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 21309361
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 21462526) is 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C=C(COCC(O)(CC)CC)C1CCC2C(O)CCCC12C.
What is the InChIKey of 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is MYCPSWGBBIOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-5-19(21,6-2)13-22-12-14(3)15-9-10-16-17(20)8-7-11-18(15,16)4/h15-17,20-21H,3,5-13H2,1-2,4H3.
What are the key properties of 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 310.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 21462526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).