1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one

C19H30O2 — CID 163076429

IUPAC1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one
SMILESCC(C)=C1CC2CC3C(CCC(C)O)C3(C)CC2CC1=O
InChIInChI=1S/C19H30O2/c1-11(2)15-7-13-8-17-16(6-5-12(3)20)19(17,4)10-14(13)9-18(15)21/h12-14,16-17,20H,5-10H2,1-4H3
InChIKeyFEIIJUYBHAKWPN-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds3

About 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one

1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one (PubChem CID 163076429) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one
PubChem CID163076429
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one
SMILESCC(C)=C1CC2CC3C(CCC(C)O)C3(C)CC2CC1=O
InChIInChI=1S/C19H30O2/c1-11(2)15-7-13-8-17-16(6-5-12(3)20)19(17,4)10-14(13)9-18(15)21/h12-14,16-17,20H,5-10H2,1-4H3
InChIKeyFEIIJUYBHAKWPN-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one?
The IUPAC name of 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one (CID 163076429) is 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one.
What is the SMILES notation for 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one?
The canonical SMILES for 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one is CC(C)=C1CC2CC3C(CCC(C)O)C3(C)CC2CC1=O.
What is the InChIKey of 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one?
The InChIKey is FEIIJUYBHAKWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-11(2)15-7-13-8-17-16(6-5-12(3)20)19(17,4)10-14(13)9-18(15)21/h12-14,16-17,20H,5-10H2,1-4H3.
What are the key properties of 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one?
1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one has a molecular weight of 290.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one is sourced from PubChem (CID 163076429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).