[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene

C29H52O3 — CID 145122330

IUPAC[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene
SMILESC=C(OC)/C(=C\C(=C)C(C)CCC(C)C(C)CCC(C)CC)CCCOC(C)=O.C=CC
InChIInChI=1S/C26H46O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h18-22H,6-7,10-17H2,1-5,8-9H3;3H,1H2,2H3/b26-18-;
InChIKeyAXDBVLWVIDZMAE-ZVOSEVRTSA-N
MW448.73 g/mol
LogP8.68
Rot. Bonds16

About [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene

[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene (PubChem CID 145122330) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene.

Molecular Properties

Compound Name[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene
PubChem CID145122330
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene
SMILESC=C(OC)/C(=C\C(=C)C(C)CCC(C)C(C)CCC(C)CC)CCCOC(C)=O.C=CC
InChIInChI=1S/C26H46O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h18-22H,6-7,10-17H2,1-5,8-9H3;3H,1H2,2H3/b26-18-;
InChIKeyAXDBVLWVIDZMAE-ZVOSEVRTSA-N
XLogP8.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene?
The IUPAC name of [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene (CID 145122330) is [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene.
What is the SMILES notation for [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene?
The canonical SMILES for [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene is C=C(OC)/C(=C\C(=C)C(C)CCC(C)C(C)CCC(C)CC)CCCOC(C)=O.C=CC.
What is the InChIKey of [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene?
The InChIKey is AXDBVLWVIDZMAE-ZVOSEVRTSA-N. The full InChI is InChI=1S/C26H46O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h18-22H,6-7,10-17H2,1-5,8-9H3;3H,1H2,2H3/b26-18-;.
What are the key properties of [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene?
[(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene has a molecular weight of 448.73 g/mol, XLogP of 8.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(1-methoxyethenyl)-7,10,11,14-tetramethyl-6-methylidenehexadec-4-enyl] acetate;prop-1-ene is sourced from PubChem (CID 145122330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).