butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)

C81H176O3 — CID 158423507

IUPACbutane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.C=CCCC.C=CCCCCC.C=CCCCCC.C=CCCCCCC(C)=O.CCC.CCC.CCC.CCC.CCC(C)O.CCCC.CCCCCCC.CCCCCCCC.CCCCCCCC(C)=O
InChIInChI=1S/C9H18O.C9H16O.C8H18.C7H16.2C7H14.C5H10.C4H10O.C4H10.4C3H8.3C3H6/c2*1-3-4-5-6-7-8-9(2)10;1-3-5-7-8-6-4-2;3*1-3-5-7-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;7*1-3-2/h3-8H2,1-2H3;3H,1,4-8H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;2*3H,1,4-7H2,2H3;3H,1,4-5H2,2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;4*3H2,1-2H3;3*3H,1H2,2H3
InChIKeyHATRUZRZYMKFLS-UHFFFAOYSA-N
MW1198.30 g/mol
LogP31.29
Rot. Bonds33

About butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)

butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene) (PubChem CID 158423507) has the molecular formula C81H176O3 and a molecular weight of 1198.30 g/mol. Its IUPAC name is butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene).

Molecular Properties

Compound Namebutane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)
PubChem CID158423507
Molecular FormulaC81H176O3
Molecular Weight1198.30 g/mol
Exact Mass1197.36
IUPAC Namebutane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.C=CCCC.C=CCCCCC.C=CCCCCC.C=CCCCCCC(C)=O.CCC.CCC.CCC.CCC.CCC(C)O.CCCC.CCCCCCC.CCCCCCCC.CCCCCCCC(C)=O
InChIInChI=1S/C9H18O.C9H16O.C8H18.C7H16.2C7H14.C5H10.C4H10O.C4H10.4C3H8.3C3H6/c2*1-3-4-5-6-7-8-9(2)10;1-3-5-7-8-6-4-2;3*1-3-5-7-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;7*1-3-2/h3-8H2,1-2H3;3H,1,4-8H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;2*3H,1,4-7H2,2H3;3H,1,4-5H2,2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;4*3H2,1-2H3;3*3H,1H2,2H3
InChIKeyHATRUZRZYMKFLS-UHFFFAOYSA-N
XLogP31.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.30
LogP ≤ 531.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-one;pent-1-ene
CID 21192006
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pentadec-14-en-7-one
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CID 159976970
heptan-2-one;pent-4-enoic acid
CID 175716466
dec-1-ene;dec-9-enoic acid
CID 87497067
(E)-dotriacont-23-en-2-one
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(Z)-heptadec-7-en-2-one
CID 90307080
(E)-icos-10-en-2-one
CID 137410632
acetic acid;octadec-1-ene;zinc
CID 175392389
(Z)-tricos-16-en-2-one
CID 134866400

Frequently Asked Questions

What is the IUPAC name of butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)?
The IUPAC name of butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene) (CID 158423507) is butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene).
What is the SMILES notation for butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)?
The canonical SMILES for butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene) is C=CC.C=CC.C=CC.C=CCCC.C=CCCCCC.C=CCCCCC.C=CCCCCCC(C)=O.CCC.CCC.CCC.CCC.CCC(C)O.CCCC.CCCCCCC.CCCCCCCC.CCCCCCCC(C)=O.
What is the InChIKey of butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)?
The InChIKey is HATRUZRZYMKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C9H16O.C8H18.C7H16.2C7H14.C5H10.C4H10O.C4H10.4C3H8.3C3H6/c2*1-3-4-5-6-7-8-9(2)10;1-3-5-7-8-6-4-2;3*1-3-5-7-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;7*1-3-2/h3-8H2,1-2H3;3H,1,4-8H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;2*3H,1,4-7H2,2H3;3H,1,4-5H2,2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;4*3H2,1-2H3;3*3H,1H2,2H3.
What are the key properties of butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene)?
butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene) has a molecular weight of 1198.30 g/mol, XLogP of 31.29, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-ol;heptane;bis(hept-1-ene);nonan-2-one;non-8-en-2-one;octane;pent-1-ene;propane;tris(prop-1-ene) is sourced from PubChem (CID 158423507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).