(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene

C29H36F4O2 — CID 143772987

IUPAC(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene
SMILESC=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C29H36F4O2/c1-11-12-13-16-34-25(10)29(33)27(31)22(7)20(5)15-14-19(4)21(6)26(30)28(32)23(8)24(9)35-17-18(2)3/h11,14-15,18,24H,1,4-8,10,12-13,16-17H2,2-3,9H3/b15-14-,28-26-,29-27-
InChIKeyRCLOXZXRECEOFQ-GOHNHNFHSA-N
MW492.60 g/mol
LogP9.18
Rot. Bonds17

About (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene (PubChem CID 143772987) has the molecular formula C29H36F4O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene
PubChem CID143772987
Molecular FormulaC29H36F4O2
Molecular Weight492.60 g/mol
Exact Mass492.27
IUPAC Name(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene
SMILESC=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)OCC(C)C
InChIInChI=1S/C29H36F4O2/c1-11-12-13-16-34-25(10)29(33)27(31)22(7)20(5)15-14-19(4)21(6)26(30)28(32)23(8)24(9)35-17-18(2)3/h11,14-15,18,24H,1,4-8,10,12-13,16-17H2,2-3,9H3/b15-14-,28-26-,29-27-
InChIKeyRCLOXZXRECEOFQ-GOHNHNFHSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene (CID 143772987) is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene is C=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)OCC(C)C.
What is the InChIKey of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene?
The InChIKey is RCLOXZXRECEOFQ-GOHNHNFHSA-N. The full InChI is InChI=1S/C29H36F4O2/c1-11-12-13-16-34-25(10)29(33)27(31)22(7)20(5)15-14-19(4)21(6)26(30)28(32)23(8)24(9)35-17-18(2)3/h11,14-15,18,24H,1,4-8,10,12-13,16-17H2,2-3,9H3/b15-14-,28-26-,29-27-.
What are the key properties of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene?
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene has a molecular weight of 492.60 g/mol, XLogP of 9.18, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-pent-4-enoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).