(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol

C17H28ClNO2 — CID 144840065

IUPAC(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
SMILESC/C=C(\C=C/C(=C/Cl)OCCC)C(O)CCN1CCCC1
InChIInChI=1S/C17H28ClNO2/c1-3-13-21-16(14-18)8-7-15(4-2)17(20)9-12-19-10-5-6-11-19/h4,7-8,14,17,20H,3,5-6,9-13H2,1-2H3/b8-7-,15-4+,16-14-
InChIKeyGOYYXRVEFHBBQV-RSAMTLHPSA-N
MW313.87 g/mol
LogP3.84
Rot. Bonds9

About (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol

(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol (PubChem CID 144840065) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol.

Molecular Properties

Compound Name(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
PubChem CID144840065
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
SMILESC/C=C(\C=C/C(=C/Cl)OCCC)C(O)CCN1CCCC1
InChIInChI=1S/C17H28ClNO2/c1-3-13-21-16(14-18)8-7-15(4-2)17(20)9-12-19-10-5-6-11-19/h4,7-8,14,17,20H,3,5-6,9-13H2,1-2H3/b8-7-,15-4+,16-14-
InChIKeyGOYYXRVEFHBBQV-RSAMTLHPSA-N
XLogP3.84
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine
CID 142819065
1-methoxy-4-piperidin-1-ylbutan-2-ol
CID 106246219
propyl 5-(1-hydroxy-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxylate
CID 82074130
2-hydroxy-4-piperidin-1-ylbutanoic acid
CID 107841705
ethyl 2-(ethylamino)-4-pyrrolidin-1-ylbutanoate
CID 63029527
1-(3-amino-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82135922
prop-1-ene;1-propylpyrrolidine
CID 143531885
4-(azocan-1-yl)-2-(propylamino)butan-1-ol
CID 64798605
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
methanol;1-propylpiperidine
CID 171515121
diethyl 2-(2-piperidin-1-ylethoxy)propanedioate
CID 57233413
2-ethoxy-4-pyrrolidin-1-ylbutan-1-amine
CID 63072558

Frequently Asked Questions

What is the IUPAC name of (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol?
The IUPAC name of (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol (CID 144840065) is (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol.
What is the SMILES notation for (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol?
The canonical SMILES for (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol is C/C=C(\C=C/C(=C/Cl)OCCC)C(O)CCN1CCCC1.
What is the InChIKey of (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol?
The InChIKey is GOYYXRVEFHBBQV-RSAMTLHPSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-3-13-21-16(14-18)8-7-15(4-2)17(20)9-12-19-10-5-6-11-19/h4,7-8,14,17,20H,3,5-6,9-13H2,1-2H3/b8-7-,15-4+,16-14-.
What are the key properties of (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol?
(4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol has a molecular weight of 313.87 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z,7Z)-8-chloro-4-ethylidene-7-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol is sourced from PubChem (CID 144840065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).