ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine

C18H35N — CID 177001359

IUPACethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
SMILESC=C/C=C(\C=C/C)C(C)(C)C(C)(N)C(C)(C)C.CC
InChIInChI=1S/C16H29N.C2H6/c1-9-11-13(12-10-2)15(6,7)16(8,17)14(3,4)5;1-2/h9-12H,1,17H2,2-8H3;1-2H3/b12-10-,13-11+;
InChIKeyQDYSXJCMUYJOCK-XBSYKESISA-N
MW265.49 g/mol
LogP5.49
Rot. Bonds4

About ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine

ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine (PubChem CID 177001359) has the molecular formula C18H35N and a molecular weight of 265.49 g/mol. Its IUPAC name is ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine.

Molecular Properties

Compound Nameethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
PubChem CID177001359
Molecular FormulaC18H35N
Molecular Weight265.49 g/mol
Exact Mass265.28
IUPAC Nameethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
SMILESC=C/C=C(\C=C/C)C(C)(C)C(C)(N)C(C)(C)C.CC
InChIInChI=1S/C16H29N.C2H6/c1-9-11-13(12-10-2)15(6,7)16(8,17)14(3,4)5;1-2/h9-12H,1,17H2,2-8H3;1-2H3/b12-10-,13-11+;
InChIKeyQDYSXJCMUYJOCK-XBSYKESISA-N
XLogP5.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine?
The IUPAC name of ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine (CID 177001359) is ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine.
What is the SMILES notation for ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine?
The canonical SMILES for ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine is C=C/C=C(\C=C/C)C(C)(C)C(C)(N)C(C)(C)C.CC.
What is the InChIKey of ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine?
The InChIKey is QDYSXJCMUYJOCK-XBSYKESISA-N. The full InChI is InChI=1S/C16H29N.C2H6/c1-9-11-13(12-10-2)15(6,7)16(8,17)14(3,4)5;1-2/h9-12H,1,17H2,2-8H3;1-2H3/b12-10-,13-11+;.
What are the key properties of ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine?
ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine has a molecular weight of 265.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine is sourced from PubChem (CID 177001359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).