(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine

C25H39N — CID 166824733

IUPAC(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
SMILESC=C/C=C1/CCC2(N)C(CCC3(C)C(C(=C)CC)CCC32)C1(C)/C=C\C
InChIInChI=1S/C25H39N/c1-7-10-19-13-17-25(26)21-12-11-20(18(4)9-3)24(21,6)16-14-22(25)23(19,5)15-8-2/h7-8,10,15,20-22H,1,4,9,11-14,16-17,26H2,2-3,5-6H3/b15-8-,19-10-
InChIKeyMXKDFADENCNCPA-RECNLNOQSA-N
MW353.59 g/mol
LogP6.58
Rot. Bonds4

About (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine

(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine (PubChem CID 166824733) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine.

Molecular Properties

Compound Name(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
PubChem CID166824733
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
SMILESC=C/C=C1/CCC2(N)C(CCC3(C)C(C(=C)CC)CCC32)C1(C)/C=C\C
InChIInChI=1S/C25H39N/c1-7-10-19-13-17-25(26)21-12-11-20(18(4)9-3)24(21,6)16-14-22(25)23(19,5)15-8-2/h7-8,10,15,20-22H,1,4,9,11-14,16-17,26H2,2-3,5-6H3/b15-8-,19-10-
InChIKeyMXKDFADENCNCPA-RECNLNOQSA-N
XLogP6.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine?
The IUPAC name of (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine (CID 166824733) is (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine.
What is the SMILES notation for (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine?
The canonical SMILES for (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine is C=C/C=C1/CCC2(N)C(CCC3(C)C(C(=C)CC)CCC32)C1(C)/C=C\C.
What is the InChIKey of (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine?
The InChIKey is MXKDFADENCNCPA-RECNLNOQSA-N. The full InChI is InChI=1S/C25H39N/c1-7-10-19-13-17-25(26)21-12-11-20(18(4)9-3)24(21,6)16-14-22(25)23(19,5)15-8-2/h7-8,10,15,20-22H,1,4,9,11-14,16-17,26H2,2-3,5-6H3/b15-8-,19-10-.
What are the key properties of (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine?
(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine has a molecular weight of 353.59 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine is sourced from PubChem (CID 166824733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).