(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate

C25H42O2 — CID 91491641

IUPAC(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate
SMILESC=C(C)C(CC=C(C)C)CCCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C
InChIInChI=1S/C25H42O2/c1-17(2)13-14-21(18(3)4)12-10-11-20(7)24(26)27-16-22-15-23(19(5)6)25(22,8)9/h13,20-22H,3,10-12,14-16H2,1-2,4-9H3
InChIKeyPLDCZLINYURECK-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.27
Rot. Bonds10

About (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate

(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate (PubChem CID 91491641) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate
PubChem CID91491641
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate
SMILESC=C(C)C(CC=C(C)C)CCCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C
InChIInChI=1S/C25H42O2/c1-17(2)13-14-21(18(3)4)12-10-11-20(7)24(26)27-16-22-15-23(19(5)6)25(22,8)9/h13,20-22H,3,10-12,14-16H2,1-2,4-9H3
InChIKeyPLDCZLINYURECK-UHFFFAOYSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate?
The IUPAC name of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate (CID 91491641) is (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate.
What is the SMILES notation for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate?
The canonical SMILES for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate is C=C(C)C(CC=C(C)C)CCCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate?
The InChIKey is PLDCZLINYURECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-17(2)13-14-21(18(3)4)12-10-11-20(7)24(26)27-16-22-15-23(19(5)6)25(22,8)9/h13,20-22H,3,10-12,14-16H2,1-2,4-9H3.
What are the key properties of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate?
(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate has a molecular weight of 374.61 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate is sourced from PubChem (CID 91491641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).