(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one

C10H16O2 — CID 25201860

IUPAC(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)OC1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
InChIKeyBBKYOZJVRPOMGL-RKDXNWHRSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

About (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one

(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one (PubChem CID 25201860) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one.

Molecular Properties

Compound Name(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one
PubChem CID25201860
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)OC1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
InChIKeyBBKYOZJVRPOMGL-RKDXNWHRSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one?
The IUPAC name of (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one (CID 25201860) is (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one.
What is the SMILES notation for (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one?
The canonical SMILES for (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one is C=C(C)[C@@H]1CC[C@@H](C)C(=O)OC1.
What is the InChIKey of (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one?
The InChIKey is BBKYOZJVRPOMGL-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one?
(3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one is sourced from PubChem (CID 25201860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).