(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol

C18H30O2 — CID 164622187

IUPAC(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol
SMILESC=CCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C18H30O2/c1-5-14-20-15-18(4)11-7-9-16(2)8-6-10-17(3)12-13-19/h5,8,11-12,19H,1,6-7,9-10,13-15H2,2-4H3/b16-8+,17-12+,18-11+
InChIKeyMFLOHLWWWWKJGI-SZPHWZFISA-N
MW278.44 g/mol
LogP4.58
Rot. Bonds11

About (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol

(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol (PubChem CID 164622187) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol
PubChem CID164622187
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol
SMILESC=CCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C18H30O2/c1-5-14-20-15-18(4)11-7-9-16(2)8-6-10-17(3)12-13-19/h5,8,11-12,19H,1,6-7,9-10,13-15H2,2-4H3/b16-8+,17-12+,18-11+
InChIKeyMFLOHLWWWWKJGI-SZPHWZFISA-N
XLogP4.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol?
The IUPAC name of (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol (CID 164622187) is (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol.
What is the SMILES notation for (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol?
The canonical SMILES for (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol is C=CCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol?
The InChIKey is MFLOHLWWWWKJGI-SZPHWZFISA-N. The full InChI is InChI=1S/C18H30O2/c1-5-14-20-15-18(4)11-7-9-16(2)8-6-10-17(3)12-13-19/h5,8,11-12,19H,1,6-7,9-10,13-15H2,2-4H3/b16-8+,17-12+,18-11+.
What are the key properties of (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol?
(2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol has a molecular weight of 278.44 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-3,7,11-trimethyl-12-prop-2-enoxydodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 164622187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).