2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one

C17H24O3 — CID 21058707

IUPAC2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one
SMILESCCC(=O)CCC1=C(OC(C)C)C(=C(C)C)C=CC1=O
InChIInChI=1S/C17H24O3/c1-6-13(18)7-8-15-16(19)10-9-14(11(2)3)17(15)20-12(4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyKTUDQBOHYPXMJP-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.90
Rot. Bonds6

About 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one

2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one (PubChem CID 21058707) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one
PubChem CID21058707
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one
SMILESCCC(=O)CCC1=C(OC(C)C)C(=C(C)C)C=CC1=O
InChIInChI=1S/C17H24O3/c1-6-13(18)7-8-15-16(19)10-9-14(11(2)3)17(15)20-12(4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyKTUDQBOHYPXMJP-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one (CID 21058707) is 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one is CCC(=O)CCC1=C(OC(C)C)C(=C(C)C)C=CC1=O.
What is the InChIKey of 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one?
The InChIKey is KTUDQBOHYPXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-13(18)7-8-15-16(19)10-9-14(11(2)3)17(15)20-12(4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one?
2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one has a molecular weight of 276.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21058707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).