5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

C18H30O2 — CID 153378386

IUPAC5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC=CCC1C(=O)CC2CC(CCCC)(OCCC)CC21
InChIInChI=1S/C18H30O2/c1-4-7-9-18(20-10-6-3)12-14-11-17(19)15(8-5-2)16(14)13-18/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyGWASLNZYIGCMGC-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.53
Rot. Bonds8

About 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 153378386) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID153378386
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC=CCC1C(=O)CC2CC(CCCC)(OCCC)CC21
InChIInChI=1S/C18H30O2/c1-4-7-9-18(20-10-6-3)12-14-11-17(19)15(8-5-2)16(14)13-18/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyGWASLNZYIGCMGC-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one with MolForge

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Related Compounds

(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 146277017
(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
CID 15812712
1-Prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 156447527
(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10014359
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10655439
(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10774743
(3aS,4R,6aR)-4-methoxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047118
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276480
(1R,3aS,5S,6aS)-5-hydroxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276483
(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276487
(1S,3R,3aS,6aR)-5',5'-dimethyl-1,3-bis(prop-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276647

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 153378386) is 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is C=CCC1C(=O)CC2CC(CCCC)(OCCC)CC21.
What is the InChIKey of 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is GWASLNZYIGCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-7-9-18(20-10-6-3)12-14-11-17(19)15(8-5-2)16(14)13-18/h5,14-16H,2,4,6-13H2,1,3H3.
What are the key properties of 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 153378386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).