(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

C31H40F4O3 — CID 143773030

IUPAC(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)COC(C)OCCCC
InChIInChI=1S/C31H40F4O3/c1-11-13-17-36-26(9)31(35)30(34)24(7)21(4)16-15-20(3)23(6)28(32)29(33)25(8)22(5)19-38-27(10)37-18-14-12-2/h11,15-16,22,27H,1,3-4,6-9,12-14,17-19H2,2,5,10H3/b16-15-,29-28-,31-30-
InChIKeyMPTZZSVOIPZSLY-NQCXVMOPSA-N
MW536.65 g/mol
LogP9.55
Rot. Bonds20

About (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (PubChem CID 143773030) has the molecular formula C31H40F4O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
PubChem CID143773030
Molecular FormulaC31H40F4O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)COC(C)OCCCC
InChIInChI=1S/C31H40F4O3/c1-11-13-17-36-26(9)31(35)30(34)24(7)21(4)16-15-20(3)23(6)28(32)29(33)25(8)22(5)19-38-27(10)37-18-14-12-2/h11,15-16,22,27H,1,3-4,6-9,12-14,17-19H2,2,5,10H3/b16-15-,29-28-,31-30-
InChIKeyMPTZZSVOIPZSLY-NQCXVMOPSA-N
XLogP9.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (CID 143773030) is (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)COC(C)OCCCC.
What is the InChIKey of (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
The InChIKey is MPTZZSVOIPZSLY-NQCXVMOPSA-N. The full InChI is InChI=1S/C31H40F4O3/c1-11-13-17-36-26(9)31(35)30(34)24(7)21(4)16-15-20(3)23(6)28(32)29(33)25(8)22(5)19-38-27(10)37-18-14-12-2/h11,15-16,22,27H,1,3-4,6-9,12-14,17-19H2,2,5,10H3/b16-15-,29-28-,31-30-.
What are the key properties of (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?
(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene has a molecular weight of 536.65 g/mol, XLogP of 9.55, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).