(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one

C10H18O2 — CID 11116489

IUPAC(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)O1
InChIInChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyGGAXPLCKKANQED-BDAKNGLRSA-N
MW170.25 g/mol
LogP2.37
Rot. Bonds1

About (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one

(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one (PubChem CID 11116489) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one.

Molecular Properties

Compound Name(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one
PubChem CID11116489
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)O1
InChIInChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyGGAXPLCKKANQED-BDAKNGLRSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

epsilon-DECALACTONE
CID 62583
3-Methylbutyl octanoate
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Ethyl cyclohexane propionate
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Ethyl cyclohexylacetate
CID 21595
epsilon-Dodecalactone
CID 61835
2-Methylbutyl octanoate
CID 530406
2-Methylbutyl decanoate
CID 3017826
Propan-2-yl 2-ethylhexanoate
CID 106701
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
Ethylhexyl Palmitate
CID 62851

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one?
The IUPAC name of (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one (CID 11116489) is (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one.
What is the SMILES notation for (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one?
The canonical SMILES for (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one is CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1.
What is the InChIKey of (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one?
The InChIKey is GGAXPLCKKANQED-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one?
(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-methyl-7-propan-2-yloxepan-2-one is sourced from PubChem (CID 11116489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).