1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol

C17H29NO3 — CID 154558336

IUPAC1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol
SMILESCOC1C=C(OCCCN2CCC[C@H]2C)C=CC1C(C)O
InChIInChI=1S/C17H29NO3/c1-13-6-4-9-18(13)10-5-11-21-15-7-8-16(14(2)19)17(12-15)20-3/h7-8,12-14,16-17,19H,4-6,9-11H2,1-3H3/t13-,14?,16?,17?/m1/s1
InChIKeyVZILOIHNAPPCKI-WSVPJTFXSA-N
MW295.42 g/mol
LogP2.34
Rot. Bonds7

About 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol

1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol (PubChem CID 154558336) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol
PubChem CID154558336
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol
SMILESCOC1C=C(OCCCN2CCC[C@H]2C)C=CC1C(C)O
InChIInChI=1S/C17H29NO3/c1-13-6-4-9-18(13)10-5-11-21-15-7-8-16(14(2)19)17(12-15)20-3/h7-8,12-14,16-17,19H,4-6,9-11H2,1-3H3/t13-,14?,16?,17?/m1/s1
InChIKeyVZILOIHNAPPCKI-WSVPJTFXSA-N
XLogP2.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethylidene-7-methyl-6-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
CID 123749955

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol?
The IUPAC name of 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol (CID 154558336) is 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol.
What is the SMILES notation for 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol?
The canonical SMILES for 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol is COC1C=C(OCCCN2CCC[C@H]2C)C=CC1C(C)O.
What is the InChIKey of 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol?
The InChIKey is VZILOIHNAPPCKI-WSVPJTFXSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-6-4-9-18(13)10-5-11-21-15-7-8-16(14(2)19)17(12-15)20-3/h7-8,12-14,16-17,19H,4-6,9-11H2,1-3H3/t13-,14?,16?,17?/m1/s1.
What are the key properties of 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol?
1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol has a molecular weight of 295.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]ethanol is sourced from PubChem (CID 154558336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).