cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate

C18H26O2 — CID 135070340

IUPACcis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate
SMILESC=CC(=C)CC[C@H]1C(C=C)CC(C=C)[C@H]1C(=O)OCC
InChIInChI=1S/C18H26O2/c1-6-13(5)10-11-16-14(7-2)12-15(8-3)17(16)18(19)20-9-4/h6-8,14-17H,1-3,5,9-12H2,4H3/t14?,15?,16-,17+/m0/s1
InChIKeyXWAJYHIKMPYZJW-SJJHQCBESA-N
MW274.40 g/mol
LogP4.31
Rot. Bonds8

About cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate

cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate (PubChem CID 135070340) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate
PubChem CID135070340
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Namecis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate
SMILESC=CC(=C)CC[C@H]1C(C=C)CC(C=C)[C@H]1C(=O)OCC
InChIInChI=1S/C18H26O2/c1-6-13(5)10-11-16-14(7-2)12-15(8-3)17(16)18(19)20-9-4/h6-8,14-17H,1-3,5,9-12H2,4H3/t14?,15?,16-,17+/m0/s1
InChIKeyXWAJYHIKMPYZJW-SJJHQCBESA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate (CID 135070340) is cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate is C=CC(=C)CC[C@H]1C(C=C)CC(C=C)[C@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate?
The InChIKey is XWAJYHIKMPYZJW-SJJHQCBESA-N. The full InChI is InChI=1S/C18H26O2/c1-6-13(5)10-11-16-14(7-2)12-15(8-3)17(16)18(19)20-9-4/h6-8,14-17H,1-3,5,9-12H2,4H3/t14?,15?,16-,17+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate?
cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-3,5-bis(ethenyl)-2-(3-methylidenepent-4-enyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 135070340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).