2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol

C17H31NO3 — CID 144742088

IUPAC2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol
SMILESC=C(C)/C(=C/C)OCCCCCN1CCC(O)CC1CO
InChIInChI=1S/C17H31NO3/c1-4-17(14(2)3)21-11-7-5-6-9-18-10-8-16(20)12-15(18)13-19/h4,15-16,19-20H,2,5-13H2,1,3H3/b17-4-
InChIKeyVHODJCDQRQEAIL-INGKJJEOSA-N
MW297.44 g/mol
LogP2.47
Rot. Bonds9

About 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol

2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol (PubChem CID 144742088) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol
PubChem CID144742088
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol
SMILESC=C(C)/C(=C/C)OCCCCCN1CCC(O)CC1CO
InChIInChI=1S/C17H31NO3/c1-4-17(14(2)3)21-11-7-5-6-9-18-10-8-16(20)12-15(18)13-19/h4,15-16,19-20H,2,5-13H2,1,3H3/b17-4-
InChIKeyVHODJCDQRQEAIL-INGKJJEOSA-N
XLogP2.47
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z,5Z)-5-ethylidenenon-6-enyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039517
1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039581
1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039667
[(2S,4R)-4-methoxy-1-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]piperidin-2-yl]methanol
CID 169926344
[(2S,4R)-4-methoxy-1-[(4E)-4-methylhepta-4,6-dienyl]piperidin-2-yl]methanol
CID 169926356

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol?
The IUPAC name of 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol (CID 144742088) is 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol is C=C(C)/C(=C/C)OCCCCCN1CCC(O)CC1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol?
The InChIKey is VHODJCDQRQEAIL-INGKJJEOSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-17(14(2)3)21-11-7-5-6-9-18-10-8-16(20)12-15(18)13-19/h4,15-16,19-20H,2,5-13H2,1,3H3/b17-4-.
What are the key properties of 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol?
2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol has a molecular weight of 297.44 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol is sourced from PubChem (CID 144742088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).