1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate

C18H26O4 — CID 157074306

IUPAC1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)OC)C1CCCC1
InChIInChI=1S/C18H26O4/c1-3-4-5-10-14-11-16(14)22-17(19)12-15(18(20)21-2)13-8-6-7-9-13/h1,13-16H,4-12H2,2H3/t14-,15+,16-/m1/s1
InChIKeyACUGVWPPJBKRTP-OWCLPIDISA-N
MW306.40 g/mol
LogP3.09
Rot. Bonds8

About 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate

1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate (PubChem CID 157074306) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
PubChem CID157074306
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)OC)C1CCCC1
InChIInChI=1S/C18H26O4/c1-3-4-5-10-14-11-16(14)22-17(19)12-15(18(20)21-2)13-8-6-7-9-13/h1,13-16H,4-12H2,2H3/t14-,15+,16-/m1/s1
InChIKeyACUGVWPPJBKRTP-OWCLPIDISA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
CID 153197642
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
CID 140648092
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
CID 160622548
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate (CID 157074306) is 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate is C#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)OC)C1CCCC1.
What is the InChIKey of 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate?
The InChIKey is ACUGVWPPJBKRTP-OWCLPIDISA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-10-14-11-16(14)22-17(19)12-15(18(20)21-2)13-8-6-7-9-13/h1,13-16H,4-12H2,2H3/t14-,15+,16-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate?
1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate is sourced from PubChem (CID 157074306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).