methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate

C42H68O6 — CID 159110649

IUPACmethyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate
SMILESCCCCC[C@@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC.CCCCC[C@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC
InChIInChI=1S/2C21H34O3/c2*1-3-4-8-14-20(22)15-11-13-19-17-18(19)12-9-6-5-7-10-16-21(23)24-2/h2*5-6,18-20,22H,3-4,7-10,12-14,16-17H2,1-2H3/b2*6-5-/t18-,19-,20+;18-,19-,20-/m00/s1
InChIKeyKELCVDQLRLQAJB-SFEFLXRQSA-N
MW669.00 g/mol
LogP9.27
Rot. Bonds24

About methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate

methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate (PubChem CID 159110649) has the molecular formula C42H68O6 and a molecular weight of 669.00 g/mol. Its IUPAC name is methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate
PubChem CID159110649
Molecular FormulaC42H68O6
Molecular Weight669.00 g/mol
Exact Mass668.50
IUPAC Namemethyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate
SMILESCCCCC[C@@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC.CCCCC[C@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC
InChIInChI=1S/2C21H34O3/c2*1-3-4-8-14-20(22)15-11-13-19-17-18(19)12-9-6-5-7-10-16-21(23)24-2/h2*5-6,18-20,22H,3-4,7-10,12-14,16-17H2,1-2H3/b2*6-5-/t18-,19-,20+;18-,19-,20-/m00/s1
InChIKeyKELCVDQLRLQAJB-SFEFLXRQSA-N
XLogP9.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl (Z)-undec-5-enoate
CID 11469683
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
methyl dodec-5-enoate
CID 86010951
methyl dec-5-enoate
CID 54534253
5-[2-[(E)-7-hydroxydodec-3-en-5-ynyl]cyclopropyl]pentanoic acid
CID 23523133
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate?
The IUPAC name of methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate (CID 159110649) is methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate.
What is the SMILES notation for methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate?
The canonical SMILES for methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate is CCCCC[C@@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC.CCCCC[C@H](O)C#CC[C@H]1C[C@@H]1CC/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate?
The InChIKey is KELCVDQLRLQAJB-SFEFLXRQSA-N. The full InChI is InChI=1S/2C21H34O3/c2*1-3-4-8-14-20(22)15-11-13-19-17-18(19)12-9-6-5-7-10-16-21(23)24-2/h2*5-6,18-20,22H,3-4,7-10,12-14,16-17H2,1-2H3/b2*6-5-/t18-,19-,20+;18-,19-,20-/m00/s1.
What are the key properties of methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate?
methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate has a molecular weight of 669.00 g/mol, XLogP of 9.27, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8-[(1S,2R)-2-[(4R)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate;methyl (Z)-8-[(1S,2R)-2-[(4S)-4-hydroxynon-2-ynyl]cyclopropyl]oct-5-enoate is sourced from PubChem (CID 159110649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).