trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol

C12H22O2 — CID 70295011

IUPACtrans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@@]1(O)CC[C@H](OCCCC)C1
InChIInChI=1S/C12H22O2/c1-3-5-9-14-11-6-8-12(13,10-11)7-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyOAFFROPYWIOMRF-NWDGAFQWSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds6

About trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol

trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol (PubChem CID 70295011) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol
PubChem CID70295011
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametrans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@@]1(O)CC[C@H](OCCCC)C1
InChIInChI=1S/C12H22O2/c1-3-5-9-14-11-6-8-12(13,10-11)7-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyOAFFROPYWIOMRF-NWDGAFQWSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol (CID 70295011) is trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol is C=CC[C@@]1(O)CC[C@H](OCCCC)C1.
What is the InChIKey of trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol?
The InChIKey is OAFFROPYWIOMRF-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-9-14-11-6-8-12(13,10-11)7-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol?
trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-butoxy-1-prop-2-enylcyclopentan-1-ol is sourced from PubChem (CID 70295011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).