but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione

C35H62O3 — CID 142387936

IUPACbut-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione
SMILESC=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C1CCCC1.C=CCC.CC.CC(=O)CCCCC(C)=O
InChIInChI=1S/C21H34O.C8H14O2.C4H8.C2H6/c1-6-9-10-15-20(21(22)16(4)7-2)19(8-3)17(5)18-13-11-12-14-18;1-7(9)5-3-4-6-8(2)10;1-3-4-2;1-2/h7,15-16,18H,2,6,8-14H2,1,3-5H3;3-6H2,1-2H3;3H,1,4H2,2H3;1-2H3/b19-17+,20-15+;;;
InChIKeyPQZOCYKCCQFSNQ-IJARAKSHSA-N
MW530.88 g/mol
LogP10.74
Rot. Bonds15

About but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione

but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione (PubChem CID 142387936) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione.

Molecular Properties

Compound Namebut-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione
PubChem CID142387936
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Namebut-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione
SMILESC=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C1CCCC1.C=CCC.CC.CC(=O)CCCCC(C)=O
InChIInChI=1S/C21H34O.C8H14O2.C4H8.C2H6/c1-6-9-10-15-20(21(22)16(4)7-2)19(8-3)17(5)18-13-11-12-14-18;1-7(9)5-3-4-6-8(2)10;1-3-4-2;1-2/h7,15-16,18H,2,6,8-14H2,1,3-5H3;3-6H2,1-2H3;3H,1,4H2,2H3;1-2H3/b19-17+,20-15+;;;
InChIKeyPQZOCYKCCQFSNQ-IJARAKSHSA-N
XLogP10.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione?
The IUPAC name of but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione (CID 142387936) is but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione.
What is the SMILES notation for but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione?
The canonical SMILES for but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione is C=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C1CCCC1.C=CCC.CC.CC(=O)CCCCC(C)=O.
What is the InChIKey of but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione?
The InChIKey is PQZOCYKCCQFSNQ-IJARAKSHSA-N. The full InChI is InChI=1S/C21H34O.C8H14O2.C4H8.C2H6/c1-6-9-10-15-20(21(22)16(4)7-2)19(8-3)17(5)18-13-11-12-14-18;1-7(9)5-3-4-6-8(2)10;1-3-4-2;1-2/h7,15-16,18H,2,6,8-14H2,1,3-5H3;3-6H2,1-2H3;3H,1,4H2,2H3;1-2H3/b19-17+,20-15+;;;.
What are the key properties of but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione?
but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione has a molecular weight of 530.88 g/mol, XLogP of 10.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione is sourced from PubChem (CID 142387936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).