1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one

C19H28O3 — CID 58048682

IUPAC1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one
SMILESC=CCC12CCCC(C(=O)CC(=C)C)C1C1(CC2)OCCO1
InChIInChI=1S/C19H28O3/c1-4-7-18-8-5-6-15(16(20)13-14(2)3)17(18)19(10-9-18)21-11-12-22-19/h4,15,17H,1-2,5-13H2,3H3
InChIKeyISWKYBZZUWKNBY-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.04
Rot. Bonds5

About 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one

1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one (PubChem CID 58048682) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one
PubChem CID58048682
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one
SMILESC=CCC12CCCC(C(=O)CC(=C)C)C1C1(CC2)OCCO1
InChIInChI=1S/C19H28O3/c1-4-7-18-8-5-6-15(16(20)13-14(2)3)17(18)19(10-9-18)21-11-12-22-19/h4,15,17H,1-2,5-13H2,3H3
InChIKeyISWKYBZZUWKNBY-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one (CID 58048682) is 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one is C=CCC12CCCC(C(=O)CC(=C)C)C1C1(CC2)OCCO1.
What is the InChIKey of 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one?
The InChIKey is ISWKYBZZUWKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-7-18-8-5-6-15(16(20)13-14(2)3)17(18)19(10-9-18)21-11-12-22-19/h4,15,17H,1-2,5-13H2,3H3.
What are the key properties of 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one?
1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one has a molecular weight of 304.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7'a-prop-2-enylspiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 58048682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).