(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one

C14H16O — CID 15436813

IUPAC(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one
SMILESC[C@@H](CC(=O)C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/C14H16O/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13/h2-9,11-13H,10H2,1H3/t11-/m0/s1
InChIKeyBFQHQVXXRFJBMR-NSHDSACASA-N
MW200.28 g/mol
LogP3.07
Rot. Bonds4

About (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one

(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one (PubChem CID 15436813) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one
PubChem CID15436813
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one
SMILESC[C@@H](CC(=O)C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/C14H16O/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13/h2-9,11-13H,10H2,1H3/t11-/m0/s1
InChIKeyBFQHQVXXRFJBMR-NSHDSACASA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one?
The IUPAC name of (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one (CID 15436813) is (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one.
What is the SMILES notation for (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one?
The canonical SMILES for (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one is C[C@@H](CC(=O)C1C=CC=C1)C1C=CC=C1.
What is the InChIKey of (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one?
The InChIKey is BFQHQVXXRFJBMR-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13/h2-9,11-13H,10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one?
(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one is sourced from PubChem (CID 15436813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).