(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol

C14H19NO — CID 138457201

IUPAC(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol
SMILESC=C(O)/C=C\c1c(C)ccn1C1CCCC1
InChIInChI=1S/C14H19NO/c1-11-9-10-15(13-5-3-4-6-13)14(11)8-7-12(2)16/h7-10,13,16H,2-6H2,1H3/b8-7-
InChIKeyBEHUYJLZDZHUON-FPLPWBNLSA-N
MW217.31 g/mol
LogP4.00
Rot. Bonds3

About (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol

(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol (PubChem CID 138457201) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol
PubChem CID138457201
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol
SMILESC=C(O)/C=C\c1c(C)ccn1C1CCCC1
InChIInChI=1S/C14H19NO/c1-11-9-10-15(13-5-3-4-6-13)14(11)8-7-12(2)16/h7-10,13,16H,2-6H2,1H3/b8-7-
InChIKeyBEHUYJLZDZHUON-FPLPWBNLSA-N
XLogP4.00
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol?
The IUPAC name of (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol (CID 138457201) is (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol?
The canonical SMILES for (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol is C=C(O)/C=C\c1c(C)ccn1C1CCCC1.
What is the InChIKey of (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol?
The InChIKey is BEHUYJLZDZHUON-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-9-10-15(13-5-3-4-6-13)14(11)8-7-12(2)16/h7-10,13,16H,2-6H2,1H3/b8-7-.
What are the key properties of (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol?
(3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol has a molecular weight of 217.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1-cyclopentyl-3-methylpyrrol-2-yl)buta-1,3-dien-2-ol is sourced from PubChem (CID 138457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).