cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one

C11H20O2 — CID 130926086

IUPACcis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@](C)(CO)C(=O)C1
InChIInChI=1S/C11H20O2/c1-8(2)9-4-5-11(3,7-12)10(13)6-9/h8-9,12H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIAZWVSCPVVCXPN-ONGXEEELSA-N
MW184.28 g/mol
LogP2.01
Rot. Bonds2

About cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one

cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one (PubChem CID 130926086) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one
PubChem CID130926086
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namecis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@](C)(CO)C(=O)C1
InChIInChI=1S/C11H20O2/c1-8(2)9-4-5-11(3,7-12)10(13)6-9/h8-9,12H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIAZWVSCPVVCXPN-ONGXEEELSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
4,5-dihydroxy-4-(hydroxymethyl)-5-(1-methyl-4-propan-2-ylcyclohexyl)-1,3-dioxolan-2-one
CID 140561090
2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-ol
CID 130150641
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
1-methyl-4-propan-2-ylcyclohexan-1-ol;hydrate
CID 141162449
(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162908835
CID 174102089
CID 174102089
6-hydroxy-2-(hydroxymethyl)-2-methylcyclohexan-1-one
CID 10583057
(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
CID 150013736
2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 131845770
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one (CID 130926086) is cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one is CC(C)[C@H]1CC[C@@](C)(CO)C(=O)C1.
What is the InChIKey of cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one?
The InChIKey is IAZWVSCPVVCXPN-ONGXEEELSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)9-4-5-11(3,7-12)10(13)6-9/h8-9,12H,4-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one?
cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 130926086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).