methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate

C17H26O4 — CID 134901871

IUPACmethyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate
SMILESC=CCC[C@H]1[C@H](C/C(=C/C(=O)OC)OC)C(=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-6-7-8-14-13(15(18)11-17(14,2)3)9-12(20-4)10-16(19)21-5/h6,10,13-14H,1,7-9,11H2,2-5H3/b12-10-/t13-,14-/m0/s1
InChIKeyFFHLGPSBPQUBGJ-ZFRJQFIBSA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds7

About methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate

methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate (PubChem CID 134901871) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate
PubChem CID134901871
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate
SMILESC=CCC[C@H]1[C@H](C/C(=C/C(=O)OC)OC)C(=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-6-7-8-14-13(15(18)11-17(14,2)3)9-12(20-4)10-16(19)21-5/h6,10,13-14H,1,7-9,11H2,2-5H3/b12-10-/t13-,14-/m0/s1
InChIKeyFFHLGPSBPQUBGJ-ZFRJQFIBSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
methyl (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylate
CID 21597138
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
CID 11322671
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
CID 21674994
Dimethyl 3-camphanoyloxy-1,18-octadecenedioate
CID 129720447
dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate
CID 135028463
(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate
CID 135047755
dimethyl (3aR,8aR)-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2,6-dicarboxylate
CID 135054204
dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
CID 135054205
ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate
CID 138979912

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate?
The IUPAC name of methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate (CID 134901871) is methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate is C=CCC[C@H]1[C@H](C/C(=C/C(=O)OC)OC)C(=O)CC1(C)C.
What is the InChIKey of methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate?
The InChIKey is FFHLGPSBPQUBGJ-ZFRJQFIBSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-7-8-14-13(15(18)11-17(14,2)3)9-12(20-4)10-16(19)21-5/h6,10,13-14H,1,7-9,11H2,2-5H3/b12-10-/t13-,14-/m0/s1.
What are the key properties of methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate?
methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate is sourced from PubChem (CID 134901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).