ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol

C12H24O2 — CID 90793138

IUPACethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol
SMILESC=C(CO)[C@@H]1CCCCC[C@H]1O.CC
InChIInChI=1S/C10H18O2.C2H6/c1-8(7-11)9-5-3-2-4-6-10(9)12;1-2/h9-12H,1-7H2;1-2H3/t9-,10+;/m0./s1
InChIKeyOBNDLOMJGKQIBA-BAUSSPIASA-N
MW200.32 g/mol
LogP2.50
Rot. Bonds2

About ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol

ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol (PubChem CID 90793138) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol.

Molecular Properties

Compound Nameethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol
PubChem CID90793138
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol
SMILESC=C(CO)[C@@H]1CCCCC[C@H]1O.CC
InChIInChI=1S/C10H18O2.C2H6/c1-8(7-11)9-5-3-2-4-6-10(9)12;1-2/h9-12H,1-7H2;1-2H3/t9-,10+;/m0./s1
InChIKeyOBNDLOMJGKQIBA-BAUSSPIASA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-(3-hydroxyprop-1-en-2-yl)cyclooctan-1-ol
CID 15355962
2-prop-1-en-2-ylcyclododecan-1-ol
CID 141054945
(1S,2S,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclohexan-1-ol
CID 11446580
cis-(1R,2R)-2-prop-1-en-2-ylcyclopentan-1-ol
CID 12033954
cyclohexane-1,2-diol;ethane;propane
CID 143149782
trans-(1S,2S)-cyclooctane-1,2-diol
CID 7273013
cycloundecane-1,2-diol
CID 67185134
trans-(1S,2R)-2-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexan-1-ol
CID 101388261
2-(2-methyloxolan-3-yl)prop-2-en-1-ol
CID 123669068
trans-(1S,2S)-cyclohexane-1,2-diol;trans-(1R,2R)-cyclohexane-1,2-diol
CID 121492980
cis-(1S,2R)-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 131089330
2-(1-propan-2-ylpiperidin-2-yl)prop-2-en-1-ol
CID 117266680

Frequently Asked Questions

What is the IUPAC name of ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol?
The IUPAC name of ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol (CID 90793138) is ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol.
What is the SMILES notation for ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol?
The canonical SMILES for ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol is C=C(CO)[C@@H]1CCCCC[C@H]1O.CC.
What is the InChIKey of ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol?
The InChIKey is OBNDLOMJGKQIBA-BAUSSPIASA-N. The full InChI is InChI=1S/C10H18O2.C2H6/c1-8(7-11)9-5-3-2-4-6-10(9)12;1-2/h9-12H,1-7H2;1-2H3/t9-,10+;/m0./s1.
What are the key properties of ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol?
ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol has a molecular weight of 200.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trans-(1R,2S)-2-(3-hydroxyprop-1-en-2-yl)cycloheptan-1-ol is sourced from PubChem (CID 90793138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).