2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate

C20H32O2 — CID 162951635

IUPAC2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate
SMILESC=C(COC(=O)CC(C)C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C20H32O2/c1-15(2)13-20(21)22-14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3/b16-7+,17-10+/t19-/m1/s1
InChIKeyDJPPBEMMOBHKTP-LMNIUILOSA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds5

About 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate

2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate (PubChem CID 162951635) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate
PubChem CID162951635
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate
SMILESC=C(COC(=O)CC(C)C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C20H32O2/c1-15(2)13-20(21)22-14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3/b16-7+,17-10+/t19-/m1/s1
InChIKeyDJPPBEMMOBHKTP-LMNIUILOSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate with MolForge

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Related Compounds

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CID 8835
Perillyl acetate
CID 61780
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Citronellyl isovalerate
CID 111440
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
Carvyl palmitate
CID 73425517
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 44575794
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate?
The IUPAC name of 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate (CID 162951635) is 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate.
What is the SMILES notation for 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate?
The canonical SMILES for 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate is C=C(COC(=O)CC(C)C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate?
The InChIKey is DJPPBEMMOBHKTP-LMNIUILOSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)13-20(21)22-14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3/b16-7+,17-10+/t19-/m1/s1.
What are the key properties of 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate?
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate is sourced from PubChem (CID 162951635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).