(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one

C10H16O2 — CID 101191578

IUPAC(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@H]1CC[C@H](C)OC(=O)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyDNWZWUWUDAGNJB-IUCAKERBSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds1

About (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one

(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one (PubChem CID 101191578) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one.

Molecular Properties

Compound Name(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one
PubChem CID101191578
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@H]1CC[C@H](C)OC(=O)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyDNWZWUWUDAGNJB-IUCAKERBSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 443169
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one
CID 443187
(3R,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25201562
(3S,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25245389
(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one
CID 25201520
(3R,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 25201860
4-Isopropenyl-7-methyloxepan-2-one
CID 4488496
6-Isopropenyl-3-methyloxepan-2-one
CID 4488497
6-Hydroxy-3-isopropenylheptanoic acid
CID 4488499

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The IUPAC name of (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one (CID 101191578) is (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one.
What is the SMILES notation for (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The canonical SMILES for (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one is C=C(C)[C@H]1CC[C@H](C)OC(=O)C1.
What is the InChIKey of (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The InChIKey is DNWZWUWUDAGNJB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one?
(4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-methyl-4-prop-1-en-2-yloxepan-2-one is sourced from PubChem (CID 101191578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).