acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol

C10H20O3 — CID 71423393

IUPACacetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol
SMILESCC(=O)O.C[C@H]1CCCC[C@H](O)C1
InChIInChI=1S/C8H16O.C2H4O2/c1-7-4-2-3-5-8(9)6-7;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/t7-,8-;/m0./s1
InChIKeyTVFLSRLPVPAOTH-WSZWBAFRSA-N
MW188.27 g/mol
LogP2.04
Rot. Bonds

About acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol

acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol (PubChem CID 71423393) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol.

Molecular Properties

Compound Nameacetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol
PubChem CID71423393
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameacetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol
SMILESCC(=O)O.C[C@H]1CCCC[C@H](O)C1
InChIInChI=1S/C8H16O.C2H4O2/c1-7-4-2-3-5-8(9)6-7;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/t7-,8-;/m0./s1
InChIKeyTVFLSRLPVPAOTH-WSZWBAFRSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylcyclononan-1-ol
CID 143603449
(1S)-3-methylcyclopentadecan-1-ol
CID 177450802
ethane;(1R)-3-methylcyclohexan-1-ol
CID 145275507
methanamine;3-methylcyclohexan-1-ol
CID 174923816
acetic acid;cyclohexanol
CID 19963759
cis-(1R,3S)-3-methylcyclopentan-1-ol;ethane
CID 171838675
3-methylcyclopentan-1-ol;yttrium
CID 178142170
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
(3-methylcycloheptyl)carbamic acid
CID 143291001
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
cis-(1S,3R)-cyclooctane-1,3-diol
CID 59075450

Frequently Asked Questions

What is the IUPAC name of acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol?
The IUPAC name of acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol (CID 71423393) is acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol.
What is the SMILES notation for acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol?
The canonical SMILES for acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol is CC(=O)O.C[C@H]1CCCC[C@H](O)C1.
What is the InChIKey of acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol?
The InChIKey is TVFLSRLPVPAOTH-WSZWBAFRSA-N. The full InChI is InChI=1S/C8H16O.C2H4O2/c1-7-4-2-3-5-8(9)6-7;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/t7-,8-;/m0./s1.
What are the key properties of acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol?
acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol has a molecular weight of 188.27 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol is sourced from PubChem (CID 71423393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).