[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate

C20H28O2 — CID 162955527

IUPAC[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1/C=C/C(=C(C)C)[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC1
InChIInChI=1S/C20H28O2/c1-7-17(6)20(21)22-19-13-16(5)10-8-9-15(4)11-12-18(19)14(2)3/h7,10-12,19H,4,8-9,13H2,1-3,5-6H3/b12-11+,16-10+,17-7-/t19-/m0/s1
InChIKeyNJVQRDRMNHDCKA-NGHYCLRSSA-N
MW300.44 g/mol
LogP5.44
Rot. Bonds2

About [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate

[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162955527) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162955527
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1/C=C/C(=C(C)C)[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC1
InChIInChI=1S/C20H28O2/c1-7-17(6)20(21)22-19-13-16(5)10-8-9-15(4)11-12-18(19)14(2)3/h7,10-12,19H,4,8-9,13H2,1-3,5-6H3/b12-11+,16-10+,17-7-/t19-/m0/s1
InChIKeyNJVQRDRMNHDCKA-NGHYCLRSSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-Butyl-4,5-Dihydrophthalide
CID 173843
butyl (2E,4Z)-2,4-decadienoate
CID 6438203
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Akolactone A
CID 10085746
Bombardolide D
CID 10375070
[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
CID 10491749
4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one
CID 10106689
Litsealactone A
CID 9994397
Hamabiwalactone A
CID 44566940
Akolactone B
CID 44566941

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 162955527) is [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate is C=C1/C=C/C(=C(C)C)[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC1.
What is the InChIKey of [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NJVQRDRMNHDCKA-NGHYCLRSSA-N. The full InChI is InChI=1S/C20H28O2/c1-7-17(6)20(21)22-19-13-16(5)10-8-9-15(4)11-12-18(19)14(2)3/h7,10-12,19H,4,8-9,13H2,1-3,5-6H3/b12-11+,16-10+,17-7-/t19-/m0/s1.
What are the key properties of [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162955527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).