ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol

C16H31NO — CID 142839816

IUPACethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
SMILESCC.CC.CC1=CCCC=C1CN1CCC(O)C1
InChIInChI=1S/C12H19NO.2C2H6/c1-10-4-2-3-5-11(10)8-13-7-6-12(14)9-13;2*1-2/h4-5,12,14H,2-3,6-9H2,1H3;2*1-2H3
InChIKeyBGNBLYYPBRBTTC-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.77
Rot. Bonds2

About ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol

ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol (PubChem CID 142839816) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
PubChem CID142839816
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
SMILESCC.CC.CC1=CCCC=C1CN1CCC(O)C1
InChIInChI=1S/C12H19NO.2C2H6/c1-10-4-2-3-5-11(10)8-13-7-6-12(14)9-13;2*1-2/h4-5,12,14H,2-3,6-9H2,1H3;2*1-2H3
InChIKeyBGNBLYYPBRBTTC-UHFFFAOYSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol (CID 142839816) is ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol is CC.CC.CC1=CCCC=C1CN1CCC(O)C1.
What is the InChIKey of ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol?
The InChIKey is BGNBLYYPBRBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.2C2H6/c1-10-4-2-3-5-11(10)8-13-7-6-12(14)9-13;2*1-2/h4-5,12,14H,2-3,6-9H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol?
ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol has a molecular weight of 253.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 142839816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).