(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one

C15H22O — CID 163184517

IUPAC(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
SMILESC=C1/C=C/C(C)(C)CCC(=O)/C(C)=C/CC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3/b10-8+,13-7+
InChIKeySTWOXFRHRGEHEV-YJDDGFGUSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds

About (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one

(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one (PubChem CID 163184517) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one.

Molecular Properties

Compound Name(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
PubChem CID163184517
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
SMILESC=C1/C=C/C(C)(C)CCC(=O)/C(C)=C/CC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3/b10-8+,13-7+
InChIKeySTWOXFRHRGEHEV-YJDDGFGUSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The IUPAC name of (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one (CID 163184517) is (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one.
What is the SMILES notation for (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The canonical SMILES for (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one is C=C1/C=C/C(C)(C)CCC(=O)/C(C)=C/CC1.
What is the InChIKey of (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The InChIKey is STWOXFRHRGEHEV-YJDDGFGUSA-N. The full InChI is InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3/b10-8+,13-7+.
What are the key properties of (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
(2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one is sourced from PubChem (CID 163184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).