[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene

C43H61NO4 — CID 142426735

IUPAC[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene
SMILESC#CCCCCOCc1cnc(C)c(OC(=O)CCC/C=C\C)c1COCCCCC#C.c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C27H37NO4.C16H24/c1-5-8-11-14-17-26(29)32-27-23(4)28-20-24(21-30-18-15-12-9-6-2)25(27)22-31-19-16-13-10-7-3;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,5,8,20H,9-19,21-22H2,1,4H3;1,3-4,9-10,16H,2,5-8,11-14H2/b8-5-;
InChIKeyGPSBZAVNHDSXAH-HGKIGUAWSA-N
MW655.96 g/mol
LogP10.66
Rot. Bonds23

About [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene

[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene (PubChem CID 142426735) has the molecular formula C43H61NO4 and a molecular weight of 655.96 g/mol. Its IUPAC name is [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene.

Molecular Properties

Compound Name[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene
PubChem CID142426735
Molecular FormulaC43H61NO4
Molecular Weight655.96 g/mol
Exact Mass655.46
IUPAC Name[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene
SMILESC#CCCCCOCc1cnc(C)c(OC(=O)CCC/C=C\C)c1COCCCCC#C.c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C27H37NO4.C16H24/c1-5-8-11-14-17-26(29)32-27-23(4)28-20-24(21-30-18-15-12-9-6-2)25(27)22-31-19-16-13-10-7-3;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,5,8,20H,9-19,21-22H2,1,4H3;1,3-4,9-10,16H,2,5-8,11-14H2/b8-5-;
InChIKeyGPSBZAVNHDSXAH-HGKIGUAWSA-N
XLogP10.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene with MolForge

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Related Compounds

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
CID 146535303
[4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146534792
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(1-prop-2-ynylcyclopentanecarbonyl)oxymethyl]-3-pyridinyl]methyl 1-prop-2-ynylcyclopentane-1-carboxylate
CID 146535298
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate
CID 157067105
[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146535285
[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 160936622
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 140930746
benzyl (Z)-hept-5-enoate
CID 163975250

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene?
The IUPAC name of [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene (CID 142426735) is [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene.
What is the SMILES notation for [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene?
The canonical SMILES for [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene is C#CCCCCOCc1cnc(C)c(OC(=O)CCC/C=C\C)c1COCCCCC#C.c1ccc(CCCCCC2CCCC2)cc1.
What is the InChIKey of [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene?
The InChIKey is GPSBZAVNHDSXAH-HGKIGUAWSA-N. The full InChI is InChI=1S/C27H37NO4.C16H24/c1-5-8-11-14-17-26(29)32-27-23(4)28-20-24(21-30-18-15-12-9-6-2)25(27)22-31-19-16-13-10-7-3;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,5,8,20H,9-19,21-22H2,1,4H3;1,3-4,9-10,16H,2,5-8,11-14H2/b8-5-;.
What are the key properties of [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene?
[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene has a molecular weight of 655.96 g/mol, XLogP of 10.66, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene is sourced from PubChem (CID 142426735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).