(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine

C38H72N2 — CID 143597039

IUPAC(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine
SMILESC/C=C/C(C)=C/C=C/C(C)=C/C.C=CC(CCCCNC(=C)C)NC.CC.CC.CCCC/C=C(\C)CC1CC1
InChIInChI=1S/C12H18.C11H22N2.C11H20.2C2H6/c1-5-8-12(4)10-7-9-11(3)6-2;1-5-11(12-4)8-6-7-9-13-10(2)3;1-3-4-5-6-10(2)9-11-7-8-11;2*1-2/h5-10H,1-4H3;5,11-13H,1-2,6-9H2,3-4H3;6,11H,3-5,7-9H2,1-2H3;2*1-2H3/b8-5+,9-7+,11-6+,12-10+;;10-6+;;
InChIKeySVUOISUCCJMDEW-ACJZDCAXSA-N
MW557.01 g/mol
LogP12.06
Rot. Bonds16

About (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine

(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine (PubChem CID 143597039) has the molecular formula C38H72N2 and a molecular weight of 557.01 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine
PubChem CID143597039
Molecular FormulaC38H72N2
Molecular Weight557.01 g/mol
Exact Mass556.57
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine
SMILESC/C=C/C(C)=C/C=C/C(C)=C/C.C=CC(CCCCNC(=C)C)NC.CC.CC.CCCC/C=C(\C)CC1CC1
InChIInChI=1S/C12H18.C11H22N2.C11H20.2C2H6/c1-5-8-12(4)10-7-9-11(3)6-2;1-5-11(12-4)8-6-7-9-13-10(2)3;1-3-4-5-6-10(2)9-11-7-8-11;2*1-2/h5-10H,1-4H3;5,11-13H,1-2,6-9H2,3-4H3;6,11H,3-5,7-9H2,1-2H3;2*1-2H3/b8-5+,9-7+,11-6+,12-10+;;10-6+;;
InChIKeySVUOISUCCJMDEW-ACJZDCAXSA-N
XLogP12.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine (CID 143597039) is (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine is C/C=C/C(C)=C/C=C/C(C)=C/C.C=CC(CCCCNC(=C)C)NC.CC.CC.CCCC/C=C(\C)CC1CC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine?
The InChIKey is SVUOISUCCJMDEW-ACJZDCAXSA-N. The full InChI is InChI=1S/C12H18.C11H22N2.C11H20.2C2H6/c1-5-8-12(4)10-7-9-11(3)6-2;1-5-11(12-4)8-6-7-9-13-10(2)3;1-3-4-5-6-10(2)9-11-7-8-11;2*1-2/h5-10H,1-4H3;5,11-13H,1-2,6-9H2,3-4H3;6,11H,3-5,7-9H2,1-2H3;2*1-2H3/b8-5+,9-7+,11-6+,12-10+;;10-6+;;.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine?
(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine has a molecular weight of 557.01 g/mol, XLogP of 12.06, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine is sourced from PubChem (CID 143597039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).