methyl 5-(2-undecylcyclopropyl)pentanoate

C20H38O2 — CID 534438

IUPACmethyl 5-(2-undecylcyclopropyl)pentanoate
SMILESCCCCCCCCCCCC1CC1CCCCC(=O)OC
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-14-18-17-19(18)15-12-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3
InChIKeyRBKVUWMZDIQOTG-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.28
Rot. Bonds15

About methyl 5-(2-undecylcyclopropyl)pentanoate

methyl 5-(2-undecylcyclopropyl)pentanoate (PubChem CID 534438) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is methyl 5-(2-undecylcyclopropyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-undecylcyclopropyl)pentanoate
PubChem CID534438
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namemethyl 5-(2-undecylcyclopropyl)pentanoate
SMILESCCCCCCCCCCCC1CC1CCCCC(=O)OC
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-14-18-17-19(18)15-12-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3
InChIKeyRBKVUWMZDIQOTG-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-undecylcyclopropyl)pentanoate?
The IUPAC name of methyl 5-(2-undecylcyclopropyl)pentanoate (CID 534438) is methyl 5-(2-undecylcyclopropyl)pentanoate.
What is the SMILES notation for methyl 5-(2-undecylcyclopropyl)pentanoate?
The canonical SMILES for methyl 5-(2-undecylcyclopropyl)pentanoate is CCCCCCCCCCCC1CC1CCCCC(=O)OC.
What is the InChIKey of methyl 5-(2-undecylcyclopropyl)pentanoate?
The InChIKey is RBKVUWMZDIQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-14-18-17-19(18)15-12-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3.
What are the key properties of methyl 5-(2-undecylcyclopropyl)pentanoate?
methyl 5-(2-undecylcyclopropyl)pentanoate has a molecular weight of 310.52 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-undecylcyclopropyl)pentanoate is sourced from PubChem (CID 534438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).