ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol

C14H27NO — CID 144607857

IUPACethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESC/C=C\C=C(/C)CN1CCC[C@H]1CO.CC
InChIInChI=1S/C12H21NO.C2H6/c1-3-4-6-11(2)9-13-8-5-7-12(13)10-14;1-2/h3-4,6,12,14H,5,7-10H2,1-2H3;1-2H3/b4-3-,11-6+;/t12-;/m0./s1
InChIKeyYWQDUGIBBGWTNW-DOCOGNNMSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds4

About ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol

ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol (PubChem CID 144607857) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Nameethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
PubChem CID144607857
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESC/C=C\C=C(/C)CN1CCC[C@H]1CO.CC
InChIInChI=1S/C12H21NO.C2H6/c1-3-4-6-11(2)9-13-8-5-7-12(13)10-14;1-2/h3-4,6,12,14H,5,7-10H2,1-2H3;1-2H3/b4-3-,11-6+;/t12-;/m0./s1
InChIKeyYWQDUGIBBGWTNW-DOCOGNNMSA-N
XLogP2.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The IUPAC name of ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol (CID 144607857) is ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol is C/C=C\C=C(/C)CN1CCC[C@H]1CO.CC.
What is the InChIKey of ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
The InChIKey is YWQDUGIBBGWTNW-DOCOGNNMSA-N. The full InChI is InChI=1S/C12H21NO.C2H6/c1-3-4-6-11(2)9-13-8-5-7-12(13)10-14;1-2/h3-4,6,12,14H,5,7-10H2,1-2H3;1-2H3/b4-3-,11-6+;/t12-;/m0./s1.
What are the key properties of ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol?
ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol has a molecular weight of 225.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 144607857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).