(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal

C14H24O2 — CID 11424632

IUPAC(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal
SMILESCC(=O)CCC(C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-11(2)6-5-7-12(3)14(10-15)9-8-13(4)16/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?/m0/s1
InChIKeyADHHNQWKEIKGAW-NBFOIZRFSA-N
MW224.34 g/mol
LogP3.55
Rot. Bonds8

About (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal

(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal (PubChem CID 11424632) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal.

Molecular Properties

Compound Name(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal
PubChem CID11424632
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal
SMILESCC(=O)CCC(C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-11(2)6-5-7-12(3)14(10-15)9-8-13(4)16/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?/m0/s1
InChIKeyADHHNQWKEIKGAW-NBFOIZRFSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal?
The IUPAC name of (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal (CID 11424632) is (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal.
What is the SMILES notation for (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal?
The canonical SMILES for (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal is CC(=O)CCC(C=O)[C@@H](C)CCC=C(C)C.
What is the InChIKey of (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal?
The InChIKey is ADHHNQWKEIKGAW-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(2)6-5-7-12(3)14(10-15)9-8-13(4)16/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal?
(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal has a molecular weight of 224.34 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal is sourced from PubChem (CID 11424632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).